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PUBCHEM-ZINC02017987

 MMsINC code: MMs02853678
Type: Ionized
Formula: C10H15N2O2S+
SMILES:   S(Cc1c[nH+]c(C)c([O-])c1C[NH3+])C(=O)C
InChI:   InChI=1/C10H14N2O2S/c1-6-10(14)9(3-11)8(4-12-6)5-15-7(2)13/h4,14H,3,5,11H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=-9.59203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.308 g/mol  logS: -1.31488  SlogP: 1.00732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700532  Sterimol/B1: 2.52924  Sterimol/B2: 3.05549  Sterimol/B3: 3.54651
  Sterimol/B4: 6.42957  Sterimol/L: 13.9419 
 
 Surface and Volume Properties
  Accessible surface: 447.719  Positive charged surface: 310.053  Negative charged surface: 137.666  Volume: 214.625
  Hydrophobic surface: 244.346  Hydrophilic surface: 203.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs02853677
PUBCHEM-ZINC02017987