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PUBCHEM-ZINC06293265

 MMsINC code: MMs03660775
Type: Ionized
Formula: C9H13N2O3S-
SMILES:   S1CC2NC(=O)NC2C1CCCC(=O)[O-]
InChI:   InChI=1/C9H14N2O3S/c12-7(13)3-1-2-6-8-5(4-15-6)10-9(14)11-8/h5-6,8H,1-4H2,(H,12,13)(H2,10,11,14)/p-1/t5-,6+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=9.87383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.28 g/mol  logS: -1.43564  SlogP: -0.928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803019  Sterimol/B1: 2.42409  Sterimol/B2: 2.62113  Sterimol/B3: 3.39993
  Sterimol/B4: 6.0038  Sterimol/L: 13.2241 
 
 Surface and Volume Properties
  Accessible surface: 422.438  Positive charged surface: 260.582  Negative charged surface: 161.856  Volume: 197.125
  Hydrophobic surface: 175.256  Hydrophilic surface: 247.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03660774
PUBCHEM-ZINC06293265