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ASINEX-ZINC00087745

 MMsINC code: MMs00072656
Type: Neutral
Formula: C16H15N3O2S
SMILES:   S(C1CC(=O)N(C1=O)c1cc(ccc1)C)c1nc(ccn1)C
InChI:   InChI=1/C16H15N3O2S/c1-10-4-3-5-12(8-10)19-14(20)9-13(15(19)21)22-16-17-7-6-11(2)18-16/h3-8,13H,9H2,1-2H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.381 g/mol  logS: -5.0067  SlogP: 2.51764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126638  Sterimol/B1: 2.26952  Sterimol/B2: 2.39579  Sterimol/B3: 6.02362
  Sterimol/B4: 7.061  Sterimol/L: 15.8803 
 
 Surface and Volume Properties
  Accessible surface: 549.528  Positive charged surface: 323.753  Negative charged surface: 225.775  Volume: 287.875
  Hydrophobic surface: 434.448  Hydrophilic surface: 115.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.