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OTAVA-ZINC01287026

 MMsINC code: MMs02560119
Type: Neutral
Formula: C18H21N3O3S
SMILES:   S(CC(=O)NC=1N(C2CCCCC2)C(=O)NC(=O)C=1)c1ccccc1
InChI:   InChI=1/C18H21N3O3S/c22-16-11-15(19-17(23)12-25-14-9-5-2-6-10-14)21(18(24)20-16)13-7-3-1-4-8-13/h2,5-6,9-11,13H,1,3-4,7-8,12H2,(H,19,23)(H,20,22,24)

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Potential Energy
Epot(MMFF94)=46.3775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.45 g/mol  logS: -5.12127  SlogP: 2.6208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882977  Sterimol/B1: 3.33686  Sterimol/B2: 4.31909  Sterimol/B3: 5.09551
  Sterimol/B4: 7.2482  Sterimol/L: 15.7646 
 
 Surface and Volume Properties
  Accessible surface: 597.143  Positive charged surface: 359.29  Negative charged surface: 237.853  Volume: 330.375
  Hydrophobic surface: 416.447  Hydrophilic surface: 180.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.