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PUBCHEM-ZINC02885108

 MMsINC code: MMs02953843
Type: Neutral
Formula: C21H28N2O4S
SMILES:   S(=O)(=O)(NCC(C)C)c1cc(C)c(OCC(=O)NC(C)c2ccccc2)cc1
InChI:   InChI=1/C21H28N2O4S/c1-15(2)13-22-28(25,26)19-10-11-20(16(3)12-19)27-14-21(24)23-17(4)18-8-6-5-7-9-18/h5-12,15,17,22H,13-14H2,1-4H3,(H,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.531 g/mol  logS: -4.43214  SlogP: 3.28102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554591  Sterimol/B1: 2.39969  Sterimol/B2: 2.44245  Sterimol/B3: 5.9201
  Sterimol/B4: 9.09786  Sterimol/L: 18.7125 
 
 Surface and Volume Properties
  Accessible surface: 726.416  Positive charged surface: 434.6  Negative charged surface: 291.816  Volume: 390.5
  Hydrophobic surface: 549.867  Hydrophilic surface: 176.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.