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CHEMBRIDGE-ZINC00377341

 MMsINC code: MMs00611397
Type: Neutral
Formula: C11H14N2OS
SMILES:   S(CC(=O)C1CC1)c1nc(cc(n1)C)C
InChI:   InChI=1/C11H14N2OS/c1-7-5-8(2)13-11(12-7)15-6-10(14)9-3-4-9/h5,9H,3-4,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.312 g/mol  logS: -3.17787  SlogP: 2.16464  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0295092  Sterimol/B1: 1.969  Sterimol/B2: 2.73113  Sterimol/B3: 2.84794
  Sterimol/B4: 6.84389  Sterimol/L: 14.425 
 
 Surface and Volume Properties
  Accessible surface: 468.328  Positive charged surface: 289.64  Negative charged surface: 178.687  Volume: 217.75
  Hydrophobic surface: 337.8  Hydrophilic surface: 130.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.