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CHEMBRIDGE-ZINC01054584

 MMsINC code: MMs00654147
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+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.072 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: 0.0334448  Sterimol/B1: 2.15893  Sterimol/B2: 3.70881  Sterimol/B3: 4.61979
  Sterimol/B4: 5.6101  Sterimol/L: 16.6983 
 
 Surface and Volume Properties
  Accessible surface: 529.355  Positive charged surface: 292.563  Negative charged surface: 231.142  Volume: 278.875
  Hydrophobic surface: 474.645  Hydrophilic surface: 54.71
 
 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.