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ENAMINE-ZINC06654347

 MMsINC code: MMs01694250
Type: Neutral
Formula: C22H27N3O2S
SMILES:   S(CCC(NC(=O)c1ccc(OCC(C)C)cc1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C22H27N3O2S/c1-15(2)14-27-17-10-8-16(9-11-17)22(26)25-20(12-13-28-3)21-23-18-6-4-5-7-19(18)24-21/h4-11,15,20H,12-14H2,1-3H3,(H,23,24)(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.543 g/mol  logS: -5.52521  SlogP: 4.9174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381107  Sterimol/B1: 3.14057  Sterimol/B2: 4.3552  Sterimol/B3: 4.45309
  Sterimol/B4: 10.707  Sterimol/L: 19.2021 
 
 Surface and Volume Properties
  Accessible surface: 725.578  Positive charged surface: 444.145  Negative charged surface: 281.433  Volume: 394.625
  Hydrophobic surface: 587.986  Hydrophilic surface: 137.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.