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CHEMBRIDGE-ZINC01054588

 MMsINC code: MMs00654150
Type: Neutral
Formula: C15H16ClNO2S
SMILES:   Clc1c2c(sc1C(=O)NC(C)C1OCCC1)cccc2
InChI:   InChI=1/C15H16ClNO2S/c1-9(11-6-4-8-19-11)17-15(18)14-13(16)10-5-2-3-7-12(10)20-14/h2-3,5,7,9,11H,4,6,8H2,1H3,(H,17,18)/t9-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.817 g/mol  logS: -4.94088  SlogP: 3.852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326691  Sterimol/B1: 2.1979  Sterimol/B2: 3.55531  Sterimol/B3: 4.52094
  Sterimol/B4: 5.75688  Sterimol/L: 16.4805 
 
 Surface and Volume Properties
  Accessible surface: 530.291  Positive charged surface: 295.976  Negative charged surface: 228.665  Volume: 277.625
  Hydrophobic surface: 476.185  Hydrophilic surface: 54.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.