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ENAMINE-ZINC04826076

 MMsINC code: MMs01553536
Type: Neutral
Formula: C17H15ClN2OS2
SMILES:   Clc1cc2nc(sc2cc1)SC(C(=O)N(C)c1ccccc1)C
InChI:   InChI=1/C17H15ClN2OS2/c1-11(16(21)20(2)13-6-4-3-5-7-13)22-17-19-14-10-12(18)8-9-15(14)23-17/h3-11H,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.905 g/mol  logS: -6.64507  SlogP: 5.0933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05303  Sterimol/B1: 2.24189  Sterimol/B2: 3.58786  Sterimol/B3: 4.31544
  Sterimol/B4: 5.63559  Sterimol/L: 19.7986 
 
 Surface and Volume Properties
  Accessible surface: 590.121  Positive charged surface: 276.433  Negative charged surface: 313.688  Volume: 320
  Hydrophobic surface: 484.475  Hydrophilic surface: 105.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.