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ENAMINE-ZINC03420688

 MMsINC code: MMs01431759
Type: Neutral
Formula: C15H13ClN4O3S2
SMILES:   Clc1cc2nc(sc2cc1)SCC(=O)C=1C(=O)N(C)C(=O)N(C)C=1N
InChI:   InChI=1/C15H13ClN4O3S2/c1-19-12(17)11(13(22)20(2)15(19)23)9(21)6-24-14-18-8-5-7(16)3-4-10(8)25-14/h3-5H,6,17H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.879 g/mol  logS: -5.42501  SlogP: 2.305  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00615438  Sterimol/B1: 2.53192  Sterimol/B2: 2.75095  Sterimol/B3: 3.61742
  Sterimol/B4: 5.85066  Sterimol/L: 19.3926 
 
 Surface and Volume Properties
  Accessible surface: 590.178  Positive charged surface: 330.169  Negative charged surface: 260.008  Volume: 320.875
  Hydrophobic surface: 388.364  Hydrophilic surface: 201.814
 
 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.