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CHEMBRIDGE-ZINC02856105

 MMsINC code: MMs00727594
Type: Neutral
Formula: C21H16ClNO3S
SMILES:   Clc1sc(cc1)C(=O)CC1(O)c2c(N(Cc3ccccc3)C1=O)cccc2
InChI:   InChI=1/C21H16ClNO3S/c22-19-11-10-18(27-19)17(24)12-21(26)15-8-4-5-9-16(15)23(20(21)25)13-14-6-2-1-3-7-14/h1-11,26H,12-13H2/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.882 g/mol  logS: -6.00213  SlogP: 4.9868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720855  Sterimol/B1: 3.14514  Sterimol/B2: 3.25249  Sterimol/B3: 4.52313
  Sterimol/B4: 8.71707  Sterimol/L: 17.8425 
 
 Surface and Volume Properties
  Accessible surface: 617.881  Positive charged surface: 277.117  Negative charged surface: 340.764  Volume: 351
  Hydrophobic surface: 543.703  Hydrophilic surface: 74.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.