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PUBCHEM-ZINC03075968

 MMsINC code: MMs02990185
Type: Neutral
Formula: C7H10N2OS
SMILES:   s1c(C)c(nc1NC(=O)C)C
InChI:   InChI=1/C7H10N2OS/c1-4-5(2)11-7(8-4)9-6(3)10/h1-3H3,(H,8,9,10)

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Potential Energy
Epot(MMFF94)=18.1691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.236 g/mol  logS: -1.69248  SlogP: 1.71834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255146  Sterimol/B1: 2.28434  Sterimol/B2: 2.51215  Sterimol/B3: 2.51304
  Sterimol/B4: 5.8231  Sterimol/L: 11.6171 
 
 Surface and Volume Properties
  Accessible surface: 364.985  Positive charged surface: 213.685  Negative charged surface: 151.3  Volume: 162.125
  Hydrophobic surface: 292.217  Hydrophilic surface: 72.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.