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PUBCHEM-ZINC00177970

 MMsINC code: MMs02636627
Type: Ionized
Formula: C15H19N2O2S+
SMILES:   s1c2c(cc1C(N(O)C(=O)C1[NH2+]CCC1)C)cccc2
InChI:   InChI=1/C15H18N2O2S/c1-10(17(19)15(18)12-6-4-8-16-12)14-9-11-5-2-3-7-13(11)20-14/h2-3,5,7,9-10,12,16,19H,4,6,8H2,1H3/p+1/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.395 g/mol  logS: -3.60989  SlogP: 2.0014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951286  Sterimol/B1: 1.969  Sterimol/B2: 3.00525  Sterimol/B3: 4.58698
  Sterimol/B4: 7.04677  Sterimol/L: 15.5799 
 
 Surface and Volume Properties
  Accessible surface: 530.399  Positive charged surface: 348.237  Negative charged surface: 177.56  Volume: 280.125
  Hydrophobic surface: 424.073  Hydrophilic surface: 106.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02636626
PUBCHEM-ZINC00177970