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ENAMINE-ZINC03192738

 MMsINC code: MMs01301833
Type: Neutral
Formula: C4H9N3O2S
SMILES:   S(=O)(=O)(\N=C/1\NCCC\1)N
InChI:   InChI=1/C4H9N3O2S/c5-10(8,9)7-4-2-1-3-6-4/h1-3H2,(H,6,7)(H2,5,8,9)

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Potential Energy
Epot(MMFF94)=-25.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.201 g/mol  logS: -0.39942  SlogP: -1.0282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866849  Sterimol/B1: 2.71899  Sterimol/B2: 3.14013  Sterimol/B3: 3.35753
  Sterimol/B4: 3.60825  Sterimol/L: 10.5233 
 
 Surface and Volume Properties
  Accessible surface: 324.398  Positive charged surface: 215.057  Negative charged surface: 109.341  Volume: 131.625
  Hydrophobic surface: 139.464  Hydrophilic surface: 184.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.