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CHEMBRIDGE-ZINC04833517

 MMsINC code: MMs00795667
Type: Neutral
Formula: C18H21N3O2S
SMILES:   s1cc(nc1NC(=O)CNC(=O)C1CCCCC1)-c1ccccc1
InChI:   InChI=1/C18H21N3O2S/c22-16(11-19-17(23)14-9-5-2-6-10-14)21-18-20-15(12-24-18)13-7-3-1-4-8-13/h1,3-4,7-8,12,14H,2,5-6,9-11H2,(H,19,23)(H,20,21,22)

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Potential Energy
Epot(MMFF94)=56.6889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -5.48061  SlogP: 3.4451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125732  Sterimol/B1: 2.89744  Sterimol/B2: 3.21547  Sterimol/B3: 3.65375
  Sterimol/B4: 4.47743  Sterimol/L: 21.0507 
 
 Surface and Volume Properties
  Accessible surface: 620.564  Positive charged surface: 390.385  Negative charged surface: 230.179  Volume: 327.25
  Hydrophobic surface: 511.882  Hydrophilic surface: 108.682
 
 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.