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ASINEX-ZINC04860359

 MMsINC code: MMs00387261
Type: Neutral
Formula: C21H26N4O2S
SMILES:   S(CC(=O)NCCc1ccccc1)c1nnc(n1CC(C)C)-c1ccoc1C
InChI:   InChI=1/C21H26N4O2S/c1-15(2)13-25-20(18-10-12-27-16(18)3)23-24-21(25)28-14-19(26)22-11-9-17-7-5-4-6-8-17/h4-8,10,12,15H,9,11,13-14H2,1-3H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=64.8405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.531 g/mol  logS: -6.83092  SlogP: 4.21989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431167  Sterimol/B1: 2.28291  Sterimol/B2: 2.33433  Sterimol/B3: 5.48218
  Sterimol/B4: 8.0991  Sterimol/L: 21.931 
 
 Surface and Volume Properties
  Accessible surface: 706.708  Positive charged surface: 419.698  Negative charged surface: 287.01  Volume: 393.75
  Hydrophobic surface: 556.606  Hydrophilic surface: 150.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.