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KEYORGANICS-ZINC03883222

 MMsINC code: MMs02113921
Type: Neutral
Formula: C7H10N2OS
SMILES:   S(CC)c1ncc(n1C)C=O
InChI:   InChI=1/C7H10N2OS/c1-3-11-7-8-4-6(5-10)9(7)2/h4-5H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.57262 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: 0.0280884  Sterimol/B1: 2.3761  Sterimol/B2: 2.50946  Sterimol/B3: 3.76875
  Sterimol/B4: 4.43299  Sterimol/L: 12.2621 
 
 Surface and Volume Properties
  Accessible surface: 367.127  Positive charged surface: 265.278  Negative charged surface: 101.849  Volume: 164.25
  Hydrophobic surface: 227.447  Hydrophilic surface: 139.68
 
 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.