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CHEMDIV-ZINC04715959

 MMsINC code: MMs00944019
Type: Neutral
Formula: C21H24N2O2S
SMILES:   s1cccc1C1=NN2C(C1)c1c(OC23CCC(CC3)C)c(OC)ccc1
InChI:   InChI=1/C21H24N2O2S/c1-14-8-10-21(11-9-14)23-17(13-16(22-23)19-7-4-12-26-19)15-5-3-6-18(24-2)20(15)25-21/h3-7,12,14,17H,8-11,13H2,1-2H3/t14-,17-,21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.501 g/mol  logS: -5.45468  SlogP: 5.3021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150287  Sterimol/B1: 2.18749  Sterimol/B2: 2.99144  Sterimol/B3: 4.42294
  Sterimol/B4: 10.3402  Sterimol/L: 15.0486 
 
 Surface and Volume Properties
  Accessible surface: 614.168  Positive charged surface: 405.778  Negative charged surface: 208.39  Volume: 354.5
  Hydrophobic surface: 573.986  Hydrophilic surface: 40.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.