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PUBCHEM-ZINC00690083

 MMsINC code: MMs02728342
Type: Neutral
Formula: C25H26N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)C1CC1)CC(=O)NCc1ccccc1
InChI:   InChI=1/C25H26N4O3S/c1-17-7-9-19(10-8-17)24(32)29(21-11-12-21)15-23(31)28-25-27-20(16-33-25)13-22(30)26-14-18-5-3-2-4-6-18/h2-10,16,21H,11-15H2,1H3,(H,26,30)(H,27,28,31)

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Potential Energy
Epot(MMFF94)=191.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.574 g/mol  logS: -6.04754  SlogP: 3.82009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422299  Sterimol/B1: 1.969  Sterimol/B2: 3.49555  Sterimol/B3: 5.14627
  Sterimol/B4: 11.0842  Sterimol/L: 21.7236 
 
 Surface and Volume Properties
  Accessible surface: 793.641  Positive charged surface: 476.238  Negative charged surface: 317.403  Volume: 436
  Hydrophobic surface: 629.739  Hydrophilic surface: 163.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.