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CHEMDIV-ZINC03062442

 MMsINC code: MMs00909318
Type: Neutral
Formula: C25H23ClN2O4S
SMILES:   Clc1cc(ccc1)CN1c2cc(ccc2S(=O)(=O)c2c(cccc2)C1=O)C(=O)NC(CC)C
InChI:   InChI=1/C25H23ClN2O4S/c1-3-16(2)27-24(29)18-11-12-23-21(14-18)28(15-17-7-6-8-19(26)13-17)25(30)20-9-4-5-10-22(20)33(23,31)32/h4-14,16H,3,15H2,1-2H3,(H,27,29)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.988 g/mol  logS: -7.07244  SlogP: 5.1279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125643  Sterimol/B1: 3.86049  Sterimol/B2: 5.12929  Sterimol/B3: 5.52241
  Sterimol/B4: 7.87579  Sterimol/L: 16.8351 
 
 Surface and Volume Properties
  Accessible surface: 709.001  Positive charged surface: 363.469  Negative charged surface: 345.532  Volume: 428.125
  Hydrophobic surface: 569.708  Hydrophilic surface: 139.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.