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ENAMINE-ZINC03455663

 MMsINC code: MMs01453782
Type: Neutral
Formula: C15H14ClN5OS2
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)NCc2sccc2)n1N
InChI:   InChI=1/C15H14ClN5OS2/c16-11-4-1-3-10(7-11)14-19-20-15(21(14)17)24-9-13(22)18-8-12-5-2-6-23-12/h1-7H,8-9,17H2,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.896 g/mol  logS: -6.75354  SlogP: 3.0487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015254  Sterimol/B1: 2.45447  Sterimol/B2: 3.50808  Sterimol/B3: 3.65812
  Sterimol/B4: 6.00499  Sterimol/L: 20.509 
 
 Surface and Volume Properties
  Accessible surface: 630.767  Positive charged surface: 297.218  Negative charged surface: 333.549  Volume: 320.125
  Hydrophobic surface: 454.261  Hydrophilic surface: 176.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.