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ENAMINE-ZINC06654321

 MMsINC code: MMs01694215
Type: Neutral
Formula: C24H24N2OS
SMILES:   s1cccc1C(CNC(=O)CC(C)c1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H24N2OS/c1-17(18-8-3-2-4-9-18)14-24(27)26-16-21(23-12-7-13-28-23)20-15-25-22-11-6-5-10-19(20)22/h2-13,15,17,21,25H,14,16H2,1H3,(H,26,27)/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.535 g/mol  logS: -5.55802  SlogP: 5.6713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852638  Sterimol/B1: 1.969  Sterimol/B2: 3.12908  Sterimol/B3: 5.09442
  Sterimol/B4: 9.20315  Sterimol/L: 19.3964 
 
 Surface and Volume Properties
  Accessible surface: 691.057  Positive charged surface: 388.308  Negative charged surface: 298.237  Volume: 388.125
  Hydrophobic surface: 600.031  Hydrophilic surface: 91.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.