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IBS-ZINC00532317

 MMsINC code: MMs01748202
Type: Neutral
Formula: C12H13ClN4S
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(C)=C)n1N
InChI:   InChI=1/C12H13ClN4S/c1-8(2)7-18-12-16-15-11(17(12)14)9-4-3-5-10(13)6-9/h3-6H,1,7,14H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.783 g/mol  logS: -5.51958  SlogP: 2.9805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302099  Sterimol/B1: 2.46917  Sterimol/B2: 3.90185  Sterimol/B3: 4.23999
  Sterimol/B4: 4.68053  Sterimol/L: 16.2367 
 
 Surface and Volume Properties
  Accessible surface: 501.309  Positive charged surface: 238.642  Negative charged surface: 262.667  Volume: 254.25
  Hydrophobic surface: 339.698  Hydrophilic surface: 161.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.