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ASINEX-ZINC00310018

 MMsINC code: MMs00115878
Type: Neutral
Formula: C11H13N3OS
SMILES:   S1C(N(N=C1N)C(=O)C)(C)c1ccccc1
InChI:   InChI=1/C11H13N3OS/c1-8(15)14-11(2,16-10(12)13-14)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,12,13)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.311 g/mol  logS: -3.49748  SlogP: 1.9958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282196  Sterimol/B1: 2.26848  Sterimol/B2: 3.66047  Sterimol/B3: 3.98971
  Sterimol/B4: 6.97172  Sterimol/L: 11.3319 
 
 Surface and Volume Properties
  Accessible surface: 429.6  Positive charged surface: 249.187  Negative charged surface: 180.413  Volume: 217
  Hydrophobic surface: 273.308  Hydrophilic surface: 156.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.