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CHEMDIV-ZINC06798763

 MMsINC code: MMs01027122
Type: Neutral
Formula: C26H24N2OS
SMILES:   S(c1c2c([nH]c1C(=O)NC1CCCc3c1cccc3)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C26H24N2OS/c1-17-13-15-19(16-14-17)30-25-21-10-4-5-11-23(21)27-24(25)26(29)28-22-12-6-8-18-7-2-3-9-20(18)22/h2-5,7,9-11,13-16,22,27H,6,8,12H2,1H3,(H,28,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.557 g/mol  logS: -7.96177  SlogP: 6.53039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159179  Sterimol/B1: 2.44463  Sterimol/B2: 3.49872  Sterimol/B3: 5.72122
  Sterimol/B4: 10.983  Sterimol/L: 16.16 
 
 Surface and Volume Properties
  Accessible surface: 699.677  Positive charged surface: 402.117  Negative charged surface: 294.7  Volume: 406
  Hydrophobic surface: 661.92  Hydrophilic surface: 37.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.