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PUBCHEM-ZINC00326529

 MMsINC code: MMs02655119
Type: Neutral
Formula: C18H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccccc1)C1CCCCC1
InChI:   InChI=1/C18H21N3O2S/c22-16(20-18-19-11-12-24-18)13-21(15-9-5-2-6-10-15)17(23)14-7-3-1-4-8-14/h1,3-4,7-8,11-12,15H,2,5-6,9-10,13H2,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=283.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -4.36396  SlogP: 3.5567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219886  Sterimol/B1: 3.11935  Sterimol/B2: 3.19308  Sterimol/B3: 5.76865
  Sterimol/B4: 7.83579  Sterimol/L: 14.8366 
 
 Surface and Volume Properties
  Accessible surface: 558.667  Positive charged surface: 355.101  Negative charged surface: 203.566  Volume: 317.375
  Hydrophobic surface: 463.258  Hydrophilic surface: 95.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.