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ENAMINE-ZINC05429599

 MMsINC code: MMs01612201
Type: Neutral
Formula: C21H26N4O2S
SMILES:   S(CC(=O)NC(CC)CC)c1nnc(n1Cc1occc1)-c1cc(ccc1)C
InChI:   InChI=1/C21H26N4O2S/c1-4-17(5-2)22-19(26)14-28-21-24-23-20(16-9-6-8-15(3)12-16)25(21)13-18-10-7-11-27-18/h6-12,17H,4-5,13-14H2,1-3H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.531 g/mol  logS: -7.41011  SlogP: 4.55812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293248  Sterimol/B1: 2.69139  Sterimol/B2: 3.04065  Sterimol/B3: 4.2421
  Sterimol/B4: 8.37382  Sterimol/L: 19.0483 
 
 Surface and Volume Properties
  Accessible surface: 686.614  Positive charged surface: 410.438  Negative charged surface: 276.176  Volume: 387.875
  Hydrophobic surface: 540.521  Hydrophilic surface: 146.093
 
 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.