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ASINEX-ZINC04848382

 MMsINC code: MMs00378766
Type: Neutral
Formula: C20H26N4O4S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NCCOC)c1cccc(C)c1C
InChI:   InChI=1/C20H26N4O4S/c1-14-5-4-6-16(15(14)2)24(13-18(26)21-9-11-28-3)19(27)8-7-17(25)23-20-22-10-12-29-20/h4-6,10,12H,7-9,11,13H2,1-3H3,(H,21,26)(H,22,23,25)

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Potential Energy
Epot(MMFF94)=96.4403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.518 g/mol  logS: -3.66222  SlogP: 2.27444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718832  Sterimol/B1: 2.06998  Sterimol/B2: 3.4289  Sterimol/B3: 5.37871
  Sterimol/B4: 9.80709  Sterimol/L: 21.0311 
 
 Surface and Volume Properties
  Accessible surface: 732.951  Positive charged surface: 511.992  Negative charged surface: 220.96  Volume: 395.125
  Hydrophobic surface: 592.143  Hydrophilic surface: 140.808
 
 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.