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CHEMDIV-ZINC06901525

 MMsINC code: MMs01059342
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2c(n(cc2)C(C(=O)NCc2ccc(cc2)C)C)cc1
InChI:   InChI=1/C23H27N3O3S/c1-17-5-7-19(8-6-17)16-24-23(27)18(2)26-14-11-20-15-21(9-10-22(20)26)30(28,29)25-12-3-4-13-25/h5-11,14-15,18H,3-4,12-13,16H2,1-2H3,(H,24,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.77633  SlogP: 3.97352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477966  Sterimol/B1: 2.56253  Sterimol/B2: 3.54106  Sterimol/B3: 4.93585
  Sterimol/B4: 7.06803  Sterimol/L: 22.1541 
 
 Surface and Volume Properties
  Accessible surface: 731.064  Positive charged surface: 447.73  Negative charged surface: 277.671  Volume: 410.5
  Hydrophobic surface: 605.739  Hydrophilic surface: 125.325
 
 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.