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ASINEX-ZINC00098476

 MMsINC code: MMs00074449
Type: Neutral
Formula: C15H13N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C15H13N3O2S/c1-9-2-4-10(5-3-9)11-7-21-14-13(11)15(20)18(8-17-14)6-12(16)19/h2-5,7-8H,6H2,1H3,(H2,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.354 g/mol  logS: -5.12561  SlogP: 2.32442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057492  Sterimol/B1: 2.65545  Sterimol/B2: 2.79509  Sterimol/B3: 3.36712
  Sterimol/B4: 8.39733  Sterimol/L: 13.3738 
 
 Surface and Volume Properties
  Accessible surface: 508.284  Positive charged surface: 288.93  Negative charged surface: 219.354  Volume: 268.125
  Hydrophobic surface: 347.284  Hydrophilic surface: 161
 
 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.