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ASINEX-ZINC04848380

 MMsINC code: MMs00378764
Type: Neutral
Formula: C20H26N4O4S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NCCOC)c1ccccc1CC
InChI:   InChI=1/C20H26N4O4S/c1-3-15-6-4-5-7-16(15)24(14-18(26)21-10-12-28-2)19(27)9-8-17(25)23-20-22-11-13-29-20/h4-7,11,13H,3,8-10,12,14H2,1-2H3,(H,21,26)(H,22,23,25)

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Potential Energy
Epot(MMFF94)=97.7096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.518 g/mol  logS: -3.70352  SlogP: 2.21997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847701  Sterimol/B1: 2.55395  Sterimol/B2: 3.68441  Sterimol/B3: 6.87361
  Sterimol/B4: 7.36924  Sterimol/L: 21.2573 
 
 Surface and Volume Properties
  Accessible surface: 719.625  Positive charged surface: 499.722  Negative charged surface: 219.903  Volume: 391
  Hydrophobic surface: 560.68  Hydrophilic surface: 158.945
 
 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.