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ASINEX-ZINC00413241

 MMsINC code: MMs00130029
Type: Neutral
Formula: C14H15N5O3S
SMILES:   S(CC(=O)Nc1noc(c1)C)c1nnc(n1CC)-c1occc1
InChI:   InChI=1/C14H15N5O3S/c1-3-19-13(10-5-4-6-21-10)16-17-14(19)23-8-12(20)15-11-7-9(2)22-18-11/h4-7H,3,8H2,1-2H3,(H,15,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.372 g/mol  logS: -5.34828  SlogP: 2.85162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122867  Sterimol/B1: 2.07892  Sterimol/B2: 2.53445  Sterimol/B3: 3.38109
  Sterimol/B4: 6.57973  Sterimol/L: 19.9004 
 
 Surface and Volume Properties
  Accessible surface: 577.402  Positive charged surface: 316.421  Negative charged surface: 260.981  Volume: 294.875
  Hydrophobic surface: 401.012  Hydrophilic surface: 176.39
 
 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.