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IFLAB-ZINC05183256

 MMsINC code: MMs02078459
Type: Neutral
Formula: C14H18N2O3S2
SMILES:   S\1c2cc(S(=O)(=O)C)ccc2N(CCC)/C/1=N/C(=O)CC
InChI:   InChI=1/C14H18N2O3S2/c1-4-8-16-11-7-6-10(21(3,18)19)9-12(11)20-14(16)15-13(17)5-2/h6-7,9H,4-5,8H2,1-3H3/b15-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.441 g/mol  logS: -3.47235  SlogP: 2.7048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432234  Sterimol/B1: 2.0757  Sterimol/B2: 3.21554  Sterimol/B3: 3.30866
  Sterimol/B4: 9.14879  Sterimol/L: 16.3117 
 
 Surface and Volume Properties
  Accessible surface: 561.392  Positive charged surface: 331.849  Negative charged surface: 229.542  Volume: 290.625
  Hydrophobic surface: 376.106  Hydrophilic surface: 185.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.