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ASINEX-ZINC04848384

 MMsINC code: MMs00378768
Type: Neutral
Formula: C20H26N4O4S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NCCOC)c1cc(C)c(cc1)C
InChI:   InChI=1/C20H26N4O4S/c1-14-4-5-16(12-15(14)2)24(13-18(26)21-8-10-28-3)19(27)7-6-17(25)23-20-22-9-11-29-20/h4-5,9,11-12H,6-8,10,13H2,1-3H3,(H,21,26)(H,22,23,25)

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Potential Energy
Epot(MMFF94)=94.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.518 g/mol  logS: -3.97567  SlogP: 2.27444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653926  Sterimol/B1: 2.06365  Sterimol/B2: 3.99606  Sterimol/B3: 4.5567
  Sterimol/B4: 9.97856  Sterimol/L: 21.3068 
 
 Surface and Volume Properties
  Accessible surface: 734.212  Positive charged surface: 521.165  Negative charged surface: 213.047  Volume: 392.625
  Hydrophobic surface: 591.228  Hydrophilic surface: 142.984
 
 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.