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ENAMINE-ZINC03470215

 MMsINC code: MMs01461047
Type: Neutral
Formula: C20H22N4O2S2
SMILES:   s1c(nnc1SCC(=O)NC(C)c1ccccc1)Nc1ccccc1OCC
InChI:   InChI=1/C20H22N4O2S2/c1-3-26-17-12-8-7-11-16(17)22-19-23-24-20(28-19)27-13-18(25)21-14(2)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,21,25)(H,22,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.554 g/mol  logS: -7.21182  SlogP: 4.7454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204955  Sterimol/B1: 2.8671  Sterimol/B2: 3.13302  Sterimol/B3: 4.62384
  Sterimol/B4: 6.92204  Sterimol/L: 22.8234 
 
 Surface and Volume Properties
  Accessible surface: 726.777  Positive charged surface: 411.409  Negative charged surface: 315.368  Volume: 381.25
  Hydrophobic surface: 549.494  Hydrophilic surface: 177.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.