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PUBCHEM-ZINC04924126

 MMsINC code: MMs03183993
Type: Neutral
Formula: C19H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCc1ccccc1)CCCCC
InChI:   InChI=1/C19H25N3O2S/c1-2-3-7-13-22(15-17(23)21-19-20-12-14-25-19)18(24)11-10-16-8-5-4-6-9-16/h4-6,8-9,12,14H,2-3,7,10-11,13,15H2,1H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=55.8653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -4.39563  SlogP: 3.73317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906973  Sterimol/B1: 2.25899  Sterimol/B2: 2.90915  Sterimol/B3: 4.70296
  Sterimol/B4: 10.988  Sterimol/L: 18.2319 
 
 Surface and Volume Properties
  Accessible surface: 673.055  Positive charged surface: 435.761  Negative charged surface: 237.294  Volume: 355.625
  Hydrophobic surface: 551.408  Hydrophilic surface: 121.647
 
 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.