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ENAMINE-ZINC03507369

 MMsINC code: MMs01480592
Type: Neutral
Formula: C22H25N3O2S
SMILES:   S(CC(=O)NC(C)c1ccccc1)C1=Nc2c(cccc2)C(=O)N1C(CC)C
InChI:   InChI=1/C22H25N3O2S/c1-4-15(2)25-21(27)18-12-8-9-13-19(18)24-22(25)28-14-20(26)23-16(3)17-10-6-5-7-11-17/h5-13,15-16H,4,14H2,1-3H3,(H,23,26)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -6.25717  SlogP: 4.6345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678963  Sterimol/B1: 2.38898  Sterimol/B2: 2.78325  Sterimol/B3: 6.26556
  Sterimol/B4: 9.15301  Sterimol/L: 17.4931 
 
 Surface and Volume Properties
  Accessible surface: 686.615  Positive charged surface: 414.756  Negative charged surface: 271.859  Volume: 387.5
  Hydrophobic surface: 550.978  Hydrophilic surface: 135.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.