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CHEMDIV-ZINC06931224

 MMsINC code: MMs01063886
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1c(cccc1C)C)C)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C23H27N3O3S/c1-15-7-6-8-16(2)23(15)25-22(27)14-26(3)30(28,29)17-11-12-21-19(13-17)18-9-4-5-10-20(18)24-21/h6-8,11-13,24H,4-5,9-10,14H2,1-3H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.99452  SlogP: 3.92268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152644  Sterimol/B1: 4.09956  Sterimol/B2: 4.129  Sterimol/B3: 5.5067
  Sterimol/B4: 7.77782  Sterimol/L: 14.0744 
 
 Surface and Volume Properties
  Accessible surface: 621.367  Positive charged surface: 413.487  Negative charged surface: 204.887  Volume: 398.5
  Hydrophobic surface: 510.327  Hydrophilic surface: 111.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.