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ENAMINE-ZINC03571258

 MMsINC code: MMs01513871
Type: Neutral
Formula: C15H13ClN4OS2
SMILES:   Clc1ncccc1NC(=O)CSc1ncnc2sc(C)c(c12)C
InChI:   InChI=1/C15H13ClN4OS2/c1-8-9(2)23-15-12(8)14(18-7-19-15)22-6-11(21)20-10-4-3-5-17-13(10)16/h3-5,7H,6H2,1-2H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.881 g/mol  logS: -6.14303  SlogP: 4.08734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146097  Sterimol/B1: 2.44482  Sterimol/B2: 2.76008  Sterimol/B3: 3.14183
  Sterimol/B4: 7.72067  Sterimol/L: 17.6134 
 
 Surface and Volume Properties
  Accessible surface: 581.808  Positive charged surface: 316.361  Negative charged surface: 260.428  Volume: 309.375
  Hydrophobic surface: 434.245  Hydrophilic surface: 147.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.