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PUBCHEM-ZINC06292999

 MMsINC code: MMs03660469
Type: Ionized
Formula: C7H9N2O2S-
SMILES:   S1CC(N=C1C(=N)CC)C(=O)[O-]
InChI:   InChI=1/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h5,8H,2-3H2,1H3,(H,10,11)/p-1/b8-4-/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=55.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.227 g/mol  logS: -2.21087  SlogP: -0.32003  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142285  Sterimol/B1: 2.86799  Sterimol/B2: 2.98678  Sterimol/B3: 3.72683
  Sterimol/B4: 5.11068  Sterimol/L: 10.1082 
 
 Surface and Volume Properties
  Accessible surface: 350.981  Positive charged surface: 192.078  Negative charged surface: 158.903  Volume: 162.875
  Hydrophobic surface: 157.008  Hydrophilic surface: 193.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03660468
PUBCHEM-ZINC06292999