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ENAMINE-ZINC03180586

 MMsINC code: MMs01297504
Type: Neutral
Formula: C21H26N2O3S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C21H26N2O3S/c1-16-11-17(2)15-23(14-16)21(24)19-9-6-10-20(12-19)27(25,26)22-13-18-7-4-3-5-8-18/h3-10,12,16-17,22H,11,13-15H2,1-2H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -4.18859  SlogP: 3.5496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743565  Sterimol/B1: 3.68293  Sterimol/B2: 3.75764  Sterimol/B3: 4.6268
  Sterimol/B4: 6.42001  Sterimol/L: 18.1463 
 
 Surface and Volume Properties
  Accessible surface: 657.297  Positive charged surface: 393.237  Negative charged surface: 264.059  Volume: 369.5
  Hydrophobic surface: 504.946  Hydrophilic surface: 152.351
 
 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.