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ASINEX-ZINC04056264

 MMsINC code: MMs00298576
Type: Neutral
Formula: C16H15N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N)C2=O)-c1cc(C)c(cc1)C
InChI:   InChI=1/C16H15N3O2S/c1-9-3-4-11(5-10(9)2)12-7-22-15-14(12)16(21)19(8-18-15)6-13(17)20/h3-5,7-8H,6H2,1-2H3,(H2,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.381 g/mol  logS: -5.59953  SlogP: 2.63284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641482  Sterimol/B1: 2.39494  Sterimol/B2: 2.91646  Sterimol/B3: 3.80977
  Sterimol/B4: 8.53515  Sterimol/L: 13.9251 
 
 Surface and Volume Properties
  Accessible surface: 528.654  Positive charged surface: 305.44  Negative charged surface: 223.214  Volume: 285.375
  Hydrophobic surface: 367.937  Hydrophilic surface: 160.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.