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ASINEX-ZINC00420951

 MMsINC code: MMs00133454
Type: Neutral
Formula: C15H14N4O3S
SMILES:   S(CC(=O)N)c1nnc(n1Cc1occc1)-c1ccc(O)cc1
InChI:   InChI=1/C15H14N4O3S/c16-13(21)9-23-15-18-17-14(10-3-5-11(20)6-4-10)19(15)8-12-2-1-7-22-12/h1-7,20H,8-9H2,(H2,16,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.368 g/mol  logS: -5.62227  SlogP: 2.1358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429951  Sterimol/B1: 2.29751  Sterimol/B2: 2.35968  Sterimol/B3: 4.29219
  Sterimol/B4: 8.63091  Sterimol/L: 16.8589 
 
 Surface and Volume Properties
  Accessible surface: 552.683  Positive charged surface: 311.467  Negative charged surface: 241.216  Volume: 291.5
  Hydrophobic surface: 316.031  Hydrophilic surface: 236.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.