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ENAMINE-ZINC06649738

 MMsINC code: MMs01690866
Type: Neutral
Formula: C21H26N2O2S
SMILES:   S(CCC(NC(=O)c1cc(ccc1)C)C(=O)NC(C)c1ccccc1)C
InChI:   InChI=1/C21H26N2O2S/c1-15-8-7-11-18(14-15)20(24)23-19(12-13-26-3)21(25)22-16(2)17-9-5-4-6-10-17/h4-11,14,16,19H,12-13H2,1-3H3,(H,22,25)(H,23,24)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.517 g/mol  logS: -5.46626  SlogP: 3.81942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520828  Sterimol/B1: 2.89339  Sterimol/B2: 4.11174  Sterimol/B3: 4.38169
  Sterimol/B4: 7.91085  Sterimol/L: 19.1094 
 
 Surface and Volume Properties
  Accessible surface: 692.919  Positive charged surface: 395.294  Negative charged surface: 297.625  Volume: 374.375
  Hydrophobic surface: 580.596  Hydrophilic surface: 112.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.