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PUBCHEM-ZINC06520182

 MMsINC code: MMs03778695
Type: Ionized
Formula: C14H18N3O3S+
SMILES:   S(C=1N(COCC[NH3+])C(=O)NC(=O)C=1C)c1ccccc1
InChI:   InChI=1/C14H17N3O3S/c1-10-12(18)16-14(19)17(9-20-8-7-15)13(10)21-11-5-3-2-4-6-11/h2-6H,7-9,15H2,1H3,(H,16,18,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.16692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.382 g/mol  logS: -3.00962  SlogP: 0.778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121993  Sterimol/B1: 2.76516  Sterimol/B2: 2.87291  Sterimol/B3: 4.4495
  Sterimol/B4: 8.54722  Sterimol/L: 13.303 
 
 Surface and Volume Properties
  Accessible surface: 518.947  Positive charged surface: 345.905  Negative charged surface: 173.042  Volume: 284.5
  Hydrophobic surface: 324.183  Hydrophilic surface: 194.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03778694
PUBCHEM-ZINC06520182