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CHEMDIV-ZINC06798795

 MMsINC code: MMs01027157
Type: Neutral
Formula: C23H19ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCCc2ccccc2)cccc3)cc1
InChI:   InChI=1/C23H19ClN2OS/c24-17-10-12-18(13-11-17)28-22-19-8-4-5-9-20(19)26-21(22)23(27)25-15-14-16-6-2-1-3-7-16/h1-13,26H,14-15H2,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.937 g/mol  logS: -7.38275  SlogP: 5.94497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692063  Sterimol/B1: 4.1843  Sterimol/B2: 4.34073  Sterimol/B3: 6.27932
  Sterimol/B4: 6.77306  Sterimol/L: 17.9514 
 
 Surface and Volume Properties
  Accessible surface: 688.592  Positive charged surface: 337.076  Negative charged surface: 348.247  Volume: 381
  Hydrophobic surface: 636.136  Hydrophilic surface: 52.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.