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ENAMINE-ZINC04920516

 MMsINC code: MMs01564269
Type: Neutral
Formula: C14H14ClNO2S
SMILES:   Clc1ccc(cc1)CSCC(=O)NCc1occc1
InChI:   InChI=1/C14H14ClNO2S/c15-12-5-3-11(4-6-12)9-19-10-14(17)16-8-13-2-1-7-18-13/h1-7H,8-10H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.79 g/mol  logS: -4.77665  SlogP: 4.0154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340247  Sterimol/B1: 2.65507  Sterimol/B2: 3.2184  Sterimol/B3: 3.99793
  Sterimol/B4: 4.09054  Sterimol/L: 19.4189 
 
 Surface and Volume Properties
  Accessible surface: 552.015  Positive charged surface: 276.271  Negative charged surface: 275.745  Volume: 269.5
  Hydrophobic surface: 449.967  Hydrophilic surface: 102.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.