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AURORAFEINCHEMIE-ZINC04089964

 MMsINC code: MMs00468475
Type: Ionized
Formula: C9H15N2O3S-
SMILES:   S(CCC(NC(=O)NC1CC1)C(=O)[O-])C
InChI:   InChI=1/C9H16N2O3S/c1-15-5-4-7(8(12)13)11-9(14)10-6-2-3-6/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=8.62034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.296 g/mol  logS: -1.60665  SlogP: -0.6804  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0813874  Sterimol/B1: 2.25395  Sterimol/B2: 2.89629  Sterimol/B3: 3.38446
  Sterimol/B4: 8.84065  Sterimol/L: 12.437 
 
 Surface and Volume Properties
  Accessible surface: 461.249  Positive charged surface: 266.921  Negative charged surface: 194.328  Volume: 216.5
  Hydrophobic surface: 243.134  Hydrophilic surface: 218.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00468474
AURORAFEINCHEMIE-ZINC04089964