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PUBCHEM-ZINC04838334

 MMsINC code: MMs03177818
Type: Neutral
Formula: C20H25N3O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1cccnc1)c1ccc(OCC)cc1
InChI:   InChI=1/C20H25N3O4S/c1-2-27-18-7-9-19(10-8-18)28(25,26)23-12-4-6-17(15-23)20(24)22-14-16-5-3-11-21-13-16/h3,5,7-11,13,17H,2,4,6,12,14-15H2,1H3,(H,22,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.503 g/mol  logS: -2.66722  SlogP: 2.4638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046067  Sterimol/B1: 2.76959  Sterimol/B2: 2.77108  Sterimol/B3: 5.84833
  Sterimol/B4: 6.24683  Sterimol/L: 22.4042 
 
 Surface and Volume Properties
  Accessible surface: 687.626  Positive charged surface: 462.665  Negative charged surface: 224.961  Volume: 375.625
  Hydrophobic surface: 546.604  Hydrophilic surface: 141.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.