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ENAMINE-ZINC00483644

 MMsINC code: MMs01231326
Type: Neutral
Formula: C16H12ClNO4S
SMILES:   Clc1c2c(sc1C(OCC(=O)NCc1occc1)=O)cccc2
InChI:   InChI=1/C16H12ClNO4S/c17-14-11-5-1-2-6-12(11)23-15(14)16(20)22-9-13(19)18-8-10-4-3-7-21-10/h1-7H,8-9H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.794 g/mol  logS: -5.84629  SlogP: 3.8873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141047  Sterimol/B1: 3.03446  Sterimol/B2: 3.43716  Sterimol/B3: 4.46043
  Sterimol/B4: 4.8123  Sterimol/L: 19.9212 
 
 Surface and Volume Properties
  Accessible surface: 595.135  Positive charged surface: 275.879  Negative charged surface: 313.72  Volume: 296.25
  Hydrophobic surface: 488.04  Hydrophilic surface: 107.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.