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ASINEX-ZINC04848332

 MMsINC code: MMs00378718
Type: Neutral
Formula: C20H26N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NC(C)C)c1ccc(cc1C)C
InChI:   InChI=1/C20H26N4O3S/c1-13(2)22-18(26)12-24(16-6-5-14(3)11-15(16)4)19(27)8-7-17(25)23-20-21-9-10-28-20/h5-6,9-11,13H,7-8,12H2,1-4H3,(H,22,26)(H,21,23,25)

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Potential Energy
Epot(MMFF94)=81.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.519 g/mol  logS: -4.174  SlogP: 3.03644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103087  Sterimol/B1: 2.08903  Sterimol/B2: 2.84944  Sterimol/B3: 5.92395
  Sterimol/B4: 10.6205  Sterimol/L: 19.0528 
 
 Surface and Volume Properties
  Accessible surface: 707.076  Positive charged surface: 458.925  Negative charged surface: 248.151  Volume: 385.75
  Hydrophobic surface: 540.994  Hydrophilic surface: 166.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.