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CHEMDIV-ZINC03047999

 MMsINC code: MMs00907994
Type: Neutral
Formula: C23H26N2O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc2c(oc(C(=O)Nc3cc(C)c(cc3)C)c2C)cc1
InChI:   InChI=1/C23H26N2O4S/c1-15-7-8-18(13-16(15)2)24-23(26)22-17(3)20-14-19(9-10-21(20)29-22)30(27,28)25-11-5-4-6-12-25/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.537 g/mol  logS: -6.72914  SlogP: 4.78496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364017  Sterimol/B1: 3.16327  Sterimol/B2: 4.36718  Sterimol/B3: 4.65432
  Sterimol/B4: 5.0942  Sterimol/L: 21.3685 
 
 Surface and Volume Properties
  Accessible surface: 710.445  Positive charged surface: 445.657  Negative charged surface: 258.96  Volume: 398.125
  Hydrophobic surface: 613.415  Hydrophilic surface: 97.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.