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ENAMINE-ZINC03442299

 MMsINC code: MMs01444927
Type: Neutral
Formula: C18H17ClN2O2S2
SMILES:   Clc1ccc(cc1)CNC(=O)C1N2C(SC1)(CCC2=O)c1sccc1
InChI:   InChI=1/C18H17ClN2O2S2/c19-13-5-3-12(4-6-13)10-20-17(23)14-11-25-18(15-2-1-9-24-15)8-7-16(22)21(14)18/h1-6,9,14H,7-8,10-11H2,(H,20,23)/t14-,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.931 g/mol  logS: -5.33566  SlogP: 4.1864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157609  Sterimol/B1: 2.38551  Sterimol/B2: 3.23876  Sterimol/B3: 5.24713
  Sterimol/B4: 7.9979  Sterimol/L: 16.0316 
 
 Surface and Volume Properties
  Accessible surface: 587.205  Positive charged surface: 302.254  Negative charged surface: 284.951  Volume: 339.375
  Hydrophobic surface: 491.702  Hydrophilic surface: 95.503
 
 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.