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NCID-ZINC01593025

 MMsINC code: MMs02247349
Type: Neutral
Formula: C10H14N4O2S
SMILES:   S=C1NC2=C(N(C)C(=O)N(C)C2=O)N1CCC
InChI:   InChI=1/C10H14N4O2S/c1-4-5-14-7-6(11-9(14)17)8(15)13(3)10(16)12(7)2/h4-5H2,1-3H3,(H,11,17)

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Potential Energy
Epot(MMFF94)=32.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.314 g/mol  logS: -2.66058  SlogP: 0.2794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587709  Sterimol/B1: 2.44135  Sterimol/B2: 3.49627  Sterimol/B3: 3.58202
  Sterimol/B4: 6.59629  Sterimol/L: 12.7378 
 
 Surface and Volume Properties
  Accessible surface: 436.141  Positive charged surface: 292.533  Negative charged surface: 143.607  Volume: 226.25
  Hydrophobic surface: 234.781  Hydrophilic surface: 201.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.