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ASINEX-ZINC01337617

 MMsINC code: MMs00238904
Type: Neutral
Formula: C13H16N4O3S
SMILES:   S(CC(=O)NC1CCCC1)c1oc(nn1)-c1noc(c1)C
InChI:   InChI=1/C13H16N4O3S/c1-8-6-10(17-20-8)12-15-16-13(19-12)21-7-11(18)14-9-4-2-3-5-9/h6,9H,2-5,7H2,1H3,(H,14,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.362 g/mol  logS: -5.03208  SlogP: 2.18392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189533  Sterimol/B1: 2.73396  Sterimol/B2: 3.09793  Sterimol/B3: 3.62222
  Sterimol/B4: 4.32861  Sterimol/L: 20.1758 
 
 Surface and Volume Properties
  Accessible surface: 572.518  Positive charged surface: 331.713  Negative charged surface: 240.805  Volume: 274
  Hydrophobic surface: 379.338  Hydrophilic surface: 193.18
 
 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.