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PUBCHEM-ZINC00690244

 MMsINC code: MMs02728406
Type: Neutral
Formula: C23H28N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccccc1C)C1CC1)CC(=O)N1CCCCC1
InChI:   InChI=1/C23H28N4O3S/c1-16-7-3-4-8-19(16)22(30)27(18-9-10-18)14-20(28)25-23-24-17(15-31-23)13-21(29)26-11-5-2-6-12-26/h3-4,7-8,15,18H,2,5-6,9-14H2,1H3,(H,24,25,28)

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Potential Energy
Epot(MMFF94)=131.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.568 g/mol  logS: -4.9278  SlogP: 3.24979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080849  Sterimol/B1: 3.28989  Sterimol/B2: 4.38977  Sterimol/B3: 6.59837
  Sterimol/B4: 7.47417  Sterimol/L: 18.4614 
 
 Surface and Volume Properties
  Accessible surface: 738.205  Positive charged surface: 493.634  Negative charged surface: 244.57  Volume: 422.875
  Hydrophobic surface: 602.086  Hydrophilic surface: 136.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.