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ENAMINE-ZINC06609858

 MMsINC code: MMs01686172
Type: Neutral
Formula: C21H26N2O3S
SMILES:   s1cc(cc1)CC(=O)N(CC1OCCC1)CC(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C21H26N2O3S/c1-15-5-3-7-19(16(15)2)22-20(24)13-23(12-18-6-4-9-26-18)21(25)11-17-8-10-27-14-17/h3,5,7-8,10,14,18H,4,6,9,11-13H2,1-2H3,(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -4.46608  SlogP: 3.55371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723425  Sterimol/B1: 3.63599  Sterimol/B2: 3.81494  Sterimol/B3: 6.07877
  Sterimol/B4: 7.99615  Sterimol/L: 16.2622 
 
 Surface and Volume Properties
  Accessible surface: 677.205  Positive charged surface: 423.502  Negative charged surface: 253.703  Volume: 378.5
  Hydrophobic surface: 622.904  Hydrophilic surface: 54.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.