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CHEMBRIDGE-ZINC02736504

 MMsINC code: MMs00714353
Type: Neutral
Formula: C20H25N3O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)c1cccnc1)C(CC)(C)C
InChI:   InChI=1/C20H25N3O2S/c1-4-20(2,3)13-7-8-14-15(10-13)26-19(16(14)17(21)24)23-18(25)12-6-5-9-22-11-12/h5-6,9,11,13H,4,7-8,10H2,1-3H3,(H2,21,24)(H,23,25)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=108.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.505 g/mol  logS: -5.97877  SlogP: 4.03534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034721  Sterimol/B1: 2.48854  Sterimol/B2: 2.77661  Sterimol/B3: 4.1992
  Sterimol/B4: 7.63112  Sterimol/L: 18.9745 
 
 Surface and Volume Properties
  Accessible surface: 622.761  Positive charged surface: 409.396  Negative charged surface: 213.365  Volume: 357.375
  Hydrophobic surface: 426.899  Hydrophilic surface: 195.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.