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IFLAB-ZINC04059816

 MMsINC code: MMs02010268
Type: Neutral
Formula: C26H26N2OS
SMILES:   S(Cc1ccccc1)c1c2c(n(c1)CCNC(=O)c1cc(C)c(cc1)C)cccc2
InChI:   InChI=1/C26H26N2OS/c1-19-12-13-22(16-20(19)2)26(29)27-14-15-28-17-25(23-10-6-7-11-24(23)28)30-18-21-8-4-3-5-9-21/h3-13,16-17H,14-15,18H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.573 g/mol  logS: -7.2464  SlogP: 6.51324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491109  Sterimol/B1: 3.03162  Sterimol/B2: 3.77094  Sterimol/B3: 5.17098
  Sterimol/B4: 8.95875  Sterimol/L: 21.6121 
 
 Surface and Volume Properties
  Accessible surface: 758.93  Positive charged surface: 431.345  Negative charged surface: 322.188  Volume: 421.75
  Hydrophobic surface: 674.574  Hydrophilic surface: 84.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.