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ASINEX-ZINC00791268

 MMsINC code: MMs00164960
Type: Neutral
Formula: C23H26N4O4S
SMILES:   s1c2N=CN(CC(=O)NC3CCCCC3)C(=O)c2c(C)c1C(=O)Nc1ccccc1OC
InChI:   InChI=1/C23H26N4O4S/c1-14-19-22(32-20(14)21(29)26-16-10-6-7-11-17(16)31-2)24-13-27(23(19)30)12-18(28)25-15-8-4-3-5-9-15/h6-7,10-11,13,15H,3-5,8-9,12H2,1-2H3,(H,25,28)(H,26,29)

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Potential Energy
Epot(MMFF94)=88.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.551 g/mol  logS: -5.92422  SlogP: 3.88192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264276  Sterimol/B1: 2.28208  Sterimol/B2: 4.10832  Sterimol/B3: 5.20186
  Sterimol/B4: 6.24513  Sterimol/L: 22.1149 
 
 Surface and Volume Properties
  Accessible surface: 745.279  Positive charged surface: 508.912  Negative charged surface: 236.367  Volume: 418.25
  Hydrophobic surface: 609.28  Hydrophilic surface: 135.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.