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CHEMDIV-ZINC01083562

 MMsINC code: MMs00862426
Type: Neutral
Formula: C23H24N2O4S2
SMILES:   S(=O)(=O)(N1c2c(CC1C)cc(S(=O)(=O)NCc1ccccc1)cc2)c1ccc(cc1)C
InChI:   InChI=1/C23H24N2O4S2/c1-17-8-10-21(11-9-17)31(28,29)25-18(2)14-20-15-22(12-13-23(20)25)30(26,27)24-16-19-6-4-3-5-7-19/h3-13,15,18,24H,14,16H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.587 g/mol  logS: -5.71318  SlogP: 3.87979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624885  Sterimol/B1: 3.26588  Sterimol/B2: 3.8096  Sterimol/B3: 4.86486
  Sterimol/B4: 7.99997  Sterimol/L: 20.8431 
 
 Surface and Volume Properties
  Accessible surface: 716.515  Positive charged surface: 381.738  Negative charged surface: 334.777  Volume: 409.5
  Hydrophobic surface: 565.742  Hydrophilic surface: 150.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.