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ASINEX-ZINC04370866

 MMsINC code: MMs00327737
Type: Neutral
Formula: C16H13N5O2S
SMILES:   S(c1nc2c(cc1)cccc2)c1nc2N(C)C(=O)NC(=O)c2n1C
InChI:   InChI=1/C16H13N5O2S/c1-20-12-13(21(2)15(23)19-14(12)22)18-16(20)24-11-8-7-9-5-3-4-6-10(9)17-11/h3-8H,1-2H3,(H,19,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.379 g/mol  logS: -5.14112  SlogP: 2.7783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00729215  Sterimol/B1: 2.36068  Sterimol/B2: 2.37426  Sterimol/B3: 2.51283
  Sterimol/B4: 8.20203  Sterimol/L: 14.5323 
 
 Surface and Volume Properties
  Accessible surface: 517.032  Positive charged surface: 311.188  Negative charged surface: 200.309  Volume: 294.625
  Hydrophobic surface: 359.017  Hydrophilic surface: 158.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.