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NCID-ZINC05010914

 MMsINC code: MMs02427527
Type: Neutral
Formula: C26H34F3N3OS
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)CCOCCCC)cc(cc2)C(F)(F)F
InChI:   InChI=1/C26H34F3N3OS/c1-2-3-18-33-19-17-31-15-13-30(14-16-31)11-6-12-32-22-7-4-5-8-24(22)34-25-10-9-21(20-23(25)32)26(27,28)29/h4-5,7-10,20H,2-3,6,11-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.638 g/mol  logS: -6.12998  SlogP: 6.444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507505  Sterimol/B1: 2.21416  Sterimol/B2: 4.38166  Sterimol/B3: 5.69066
  Sterimol/B4: 8.1615  Sterimol/L: 21.3429 
 
 Surface and Volume Properties
  Accessible surface: 809.594  Positive charged surface: 539.796  Negative charged surface: 269.798  Volume: 467.25
  Hydrophobic surface: 644.157  Hydrophilic surface: 165.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02427528
NCID-ZINC05010914