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CHEMDIV-ZINC00199155

 MMsINC code: MMs00838195
Type: Ionized
Formula: C10H13N2O3S-
SMILES:   s1ccnc1NC(=O)CCC(CC)C(=O)[O-]
InChI:   InChI=1/C10H14N2O3S/c1-2-7(9(14)15)3-4-8(13)12-10-11-5-6-16-10/h5-7H,2-4H2,1H3,(H,14,15)(H,11,12,13)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-7.16551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.291 g/mol  logS: -1.99723  SlogP: 0.6379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869598  Sterimol/B1: 2.17925  Sterimol/B2: 3.77297  Sterimol/B3: 4.53775
  Sterimol/B4: 4.84917  Sterimol/L: 14.0713 
 
 Surface and Volume Properties
  Accessible surface: 441.819  Positive charged surface: 258.839  Negative charged surface: 182.98  Volume: 216.25
  Hydrophobic surface: 297.596  Hydrophilic surface: 144.223
 
 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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MMs00838194
CHEMDIV-ZINC00199155