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CHEMDIV-ZINC03062484

 MMsINC code: MMs00909351
Type: Neutral
Formula: C31H24ClN3O4S
SMILES:   Clc1cc(ccc1)CN1c2cc(ccc2S(=O)(=O)c2c(cccc2)C1=O)C(=O)NCCc1c2
c([nH]c1)cccc2
InChI:   InChI=1/C31H24ClN3O4S/c32-23-7-5-6-20(16-23)19-35-27-17-21(30(36)33-15-14-22-18-34-26-10-3-1-8-24(22)26)12-13-29(27)40(38,39)28-11-4-2-9-25(28)31(35)37/h1-13,16-18,34H,14-15,19H2,(H,33,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 570.069 g/mol  logS: -8.33552  SlogP: 6.05337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573311  Sterimol/B1: 4.35594  Sterimol/B2: 4.52888  Sterimol/B3: 4.76863
  Sterimol/B4: 8.50751  Sterimol/L: 20.7997 
 
 Surface and Volume Properties
  Accessible surface: 828.574  Positive charged surface: 415.946  Negative charged surface: 408.343  Volume: 505.125
  Hydrophobic surface: 672.979  Hydrophilic surface: 155.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.