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PUBCHEM-ZINC05459974

 MMsINC code: MMs03276273
Type: Neutral
Formula: C10H16N2OS
SMILES:   s1cc(nc1NC(=O)CCCCC)C
InChI:   InChI=1/C10H16N2OS/c1-3-4-5-6-9(13)12-10-11-8(2)7-14-10/h7H,3-6H2,1-2H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=17.0505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.317 g/mol  logS: -3.12652  SlogP: 2.97032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017187  Sterimol/B1: 2.37594  Sterimol/B2: 2.51246  Sterimol/B3: 2.95469
  Sterimol/B4: 3.84841  Sterimol/L: 16.7163 
 
 Surface and Volume Properties
  Accessible surface: 458.947  Positive charged surface: 312.519  Negative charged surface: 146.428  Volume: 211.625
  Hydrophobic surface: 364.079  Hydrophilic surface: 94.868
 
 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.