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PUBCHEM-ZINC06199921

 MMsINC code: MMs03607368
Type: Ionized
Formula: C6H9N2O2S-
SMILES:   S1C(CN=C1NCC(=O)[O-])C
InChI:   InChI=1/C6H10N2O2S/c1-4-2-7-6(11-4)8-3-5(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=10.0523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.216 g/mol  logS: -1.63806  SlogP: -1.1828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04429  Sterimol/B1: 2.58077  Sterimol/B2: 2.95479  Sterimol/B3: 3.1397
  Sterimol/B4: 4.00382  Sterimol/L: 12.6857 
 
 Surface and Volume Properties
  Accessible surface: 358.189  Positive charged surface: 214.889  Negative charged surface: 143.3  Volume: 151.625
  Hydrophobic surface: 170.26  Hydrophilic surface: 187.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03607367
PUBCHEM-ZINC06199921