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ENAMINE-ZINC03422146

 MMsINC code: MMs01432514
Type: Tautomer
Formula: C15H23N3O3S2
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)C(C(=O)N1CCCC1)C
InChI:   InChI=1/C15H23N3O3S2/c1-13(15(19)17-6-2-3-7-17)16-8-10-18(11-9-16)23(20,21)14-5-4-12-22-14/h4-5,12-13H,2-3,6-11H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=91.9233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.499 g/mol  logS: -2.25635  SlogP: 1.0653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628758  Sterimol/B1: 2.68255  Sterimol/B2: 2.9213  Sterimol/B3: 4.66211
  Sterimol/B4: 5.56693  Sterimol/L: 17.593 
 
 Surface and Volume Properties
  Accessible surface: 576.884  Positive charged surface: 369.795  Negative charged surface: 207.089  Volume: 318.5
  Hydrophobic surface: 477.457  Hydrophilic surface: 99.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  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:


MMs01432513
ENAMINE-ZINC03422146