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ASINEX-ZINC00863960

 MMsINC code: MMs00198558
Type: Neutral
Formula: C17H17N5O2S
SMILES:   S(CC(=O)N\N=C\c1occc1)c1nnc(n1CC)-c1ccccc1
InChI:   InChI=1/C17H17N5O2S/c1-2-22-16(13-7-4-3-5-8-13)20-21-17(22)25-12-15(23)19-18-11-14-9-6-10-24-14/h3-11H,2,12H2,1H3,(H,19,23)/b18-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.422 g/mol  logS: -6.44468  SlogP: 3.0668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00735233  Sterimol/B1: 2.16717  Sterimol/B2: 2.49685  Sterimol/B3: 3.44027
  Sterimol/B4: 6.94097  Sterimol/L: 22.5077 
 
 Surface and Volume Properties
  Accessible surface: 630.75  Positive charged surface: 353.641  Negative charged surface: 277.11  Volume: 327.5
  Hydrophobic surface: 447.489  Hydrophilic surface: 183.261
 
 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.