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ASINEX-ZINC04966522

 MMsINC code: MMs00415274
Type: Neutral
Formula: C13H17N3O2S
SMILES:   S(C)c1nnc(n1CCOC)-c1ccc(OC)cc1
InChI:   InChI=1/C13H17N3O2S/c1-17-9-8-16-12(14-15-13(16)19-3)10-4-6-11(18-2)7-5-10/h4-7H,8-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.364 g/mol  logS: -4.37921  SlogP: 2.5884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358982  Sterimol/B1: 2.2545  Sterimol/B2: 2.4001  Sterimol/B3: 3.62508
  Sterimol/B4: 9.18151  Sterimol/L: 16.0559 
 
 Surface and Volume Properties
  Accessible surface: 524.573  Positive charged surface: 358.355  Negative charged surface: 166.218  Volume: 263.75
  Hydrophobic surface: 429.318  Hydrophilic surface: 95.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.