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ASINEX-ZINC04386747

 MMsINC code: MMs00331408
Type: Neutral
Formula: C7H10N2OS
SMILES:   S(C)c1ncc(n1CC)C=O
InChI:   InChI=1/C7H10N2OS/c1-3-9-6(5-10)4-8-7(9)11-2/h4-5H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.06568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.236 g/mol  logS: -1.99249  SlogP: 1.7038  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0854945  Sterimol/B1: 2.10128  Sterimol/B2: 2.39744  Sterimol/B3: 3.37721
  Sterimol/B4: 6.61225  Sterimol/L: 10.53 
 
 Surface and Volume Properties
  Accessible surface: 355.76  Positive charged surface: 229.316  Negative charged surface: 126.444  Volume: 160.25
  Hydrophobic surface: 222.063  Hydrophilic surface: 133.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.