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IBS-ZINC00178379

 MMsINC code: MMs01731287
Type: Ionized
Formula: C7H9N2O3S-
SMILES:   S=C1NC(CCC(=O)[O-])C(=O)N1C
InChI:   InChI=1/C7H10N2O3S/c1-9-6(12)4(8-7(9)13)2-3-5(10)11/h4H,2-3H2,1H3,(H,8,13)(H,10,11)/p-1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=1.03419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.226 g/mol  logS: -1.60943  SlogP: -1.7684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880044  Sterimol/B1: 2.82566  Sterimol/B2: 3.2939  Sterimol/B3: 3.64838
  Sterimol/B4: 5.42307  Sterimol/L: 12.3213 
 
 Surface and Volume Properties
  Accessible surface: 382.781  Positive charged surface: 209.29  Negative charged surface: 173.491  Volume: 170.125
  Hydrophobic surface: 151.224  Hydrophilic surface: 231.557
 
 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:


MMs01731286
IBS-ZINC00178379