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ENAMINE-ZINC03485781

 MMsINC code: MMs01468253
Type: Neutral
Formula: C12H13ClN4OS
SMILES:   Clc1ccc(cc1)-c1nnc(SC(C(=O)N)C)n1C
InChI:   InChI=1/C12H13ClN4OS/c1-7(10(14)18)19-12-16-15-11(17(12)2)8-3-5-9(13)6-4-8/h3-7H,1-2H3,(H2,14,18)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.782 g/mol  logS: -5.52625  SlogP: 2.4606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031315  Sterimol/B1: 2.27961  Sterimol/B2: 3.1423  Sterimol/B3: 3.87038
  Sterimol/B4: 5.01257  Sterimol/L: 17.422 
 
 Surface and Volume Properties
  Accessible surface: 502.813  Positive charged surface: 261.956  Negative charged surface: 240.858  Volume: 256.375
  Hydrophobic surface: 322.164  Hydrophilic surface: 180.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.