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CHEMDIV-ZINC06901381

 MMsINC code: MMs01059260
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2c(n(cc2)CC(=O)NCC(C)c2ccccc2)cc1
InChI:   InChI=1/C23H27N3O3S/c1-18(19-7-3-2-4-8-19)16-24-23(27)17-25-14-11-20-15-21(9-10-22(20)25)30(28,29)26-12-5-6-13-26/h2-4,7-11,14-15,18H,5-6,12-13,16-17H2,1H3,(H,24,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.23844  SlogP: 3.6121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531504  Sterimol/B1: 2.33534  Sterimol/B2: 4.16595  Sterimol/B3: 6.08416
  Sterimol/B4: 6.41636  Sterimol/L: 21.1062 
 
 Surface and Volume Properties
  Accessible surface: 725.406  Positive charged surface: 450.027  Negative charged surface: 269.852  Volume: 408.375
  Hydrophobic surface: 597.982  Hydrophilic surface: 127.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.