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KEYORGANICS-ZINC01383246

 MMsINC code: MMs02094559
Type: Neutral
Formula: C8H10N2OS
SMILES:   s1ccnc1N1CC(C)(C)C1=O
InChI:   InChI=1/C8H10N2OS/c1-8(2)5-10(6(8)11)7-9-3-4-12-7/h3-4H,5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.247 g/mol  logS: -1.38665  SlogP: 1.5159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129034  Sterimol/B1: 2.34235  Sterimol/B2: 3.80675  Sterimol/B3: 3.83457
  Sterimol/B4: 4.89909  Sterimol/L: 11.3964 
 
 Surface and Volume Properties
  Accessible surface: 370.266  Positive charged surface: 197.858  Negative charged surface: 143.859  Volume: 172.25
  Hydrophobic surface: 268.444  Hydrophilic surface: 101.822
 
 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.