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ENAMINE-ZINC03177237

 MMsINC code: MMs01296238
Type: Neutral
Formula: C27H24ClNO7S
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C)cc(OC(=O)c2ccc(S(=O)(=O)N(CC)CC)c
c2)cc3)cc1
InChI:   InChI=1/C27H24ClNO7S/c1-4-29(5-2)37(32,33)22-13-6-18(7-14-22)27(31)36-21-12-15-23-24(16-21)34-17(3)26(25(23)30)35-20-10-8-19(28)9-11-20/h6-16H,4-5H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.008 g/mol  logS: -8.02302  SlogP: 5.4753  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0398622  Sterimol/B1: 3.17107  Sterimol/B2: 3.7535  Sterimol/B3: 5.26446
  Sterimol/B4: 6.95249  Sterimol/L: 23.9905 
 
 Surface and Volume Properties
  Accessible surface: 827.821  Positive charged surface: 419.552  Negative charged surface: 408.27  Volume: 473.75
  Hydrophobic surface: 666.294  Hydrophilic surface: 161.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.