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ASINEX-ZINC00804765

 MMsINC code: MMs00172076
Type: Neutral
Formula: C12H13N3OS
SMILES:   s1cnnc1NC(=O)CC(C)c1ccccc1
InChI:   InChI=1/C12H13N3OS/c1-9(10-5-3-2-4-6-10)7-11(16)14-12-15-13-8-17-12/h2-6,8-9H,7H2,1H3,(H,14,15,16)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.322 g/mol  logS: -3.75169  SlogP: 2.6704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780652  Sterimol/B1: 2.17022  Sterimol/B2: 2.326  Sterimol/B3: 4.80987
  Sterimol/B4: 4.9271  Sterimol/L: 16.2318 
 
 Surface and Volume Properties
  Accessible surface: 463.649  Positive charged surface: 263.045  Negative charged surface: 200.604  Volume: 233.875
  Hydrophobic surface: 322.359  Hydrophilic surface: 141.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.