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ENAMINE-ZINC04867068

 MMsINC code: MMs01560041
Type: Neutral
Formula: C20H13ClN4S2
SMILES:   Clc1ccc(cc1)-c1c2c(sc1)ncnc2Nc1cc2sc(nc2cc1)C
InChI:   InChI=1/C20H13ClN4S2/c1-11-24-16-7-6-14(8-17(16)27-11)25-19-18-15(9-26-20(18)23-10-22-19)12-2-4-13(21)5-3-12/h2-10H,1H3,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.937 g/mol  logS: -8.32232  SlogP: 6.67342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491971  Sterimol/B1: 2.77756  Sterimol/B2: 3.9446  Sterimol/B3: 6.48843
  Sterimol/B4: 7.08  Sterimol/L: 16.2565 
 
 Surface and Volume Properties
  Accessible surface: 616.401  Positive charged surface: 287.799  Negative charged surface: 324.151  Volume: 352.25
  Hydrophobic surface: 528.438  Hydrophilic surface: 87.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.