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CHEMDIV-ZINC05035677

 MMsINC code: MMs00981743
Type: Neutral
Formula: C23H23N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)N1CCc2c1cccc2)c1c2ncccc2ccc1
InChI:   InChI=1/C23H23N3O3S/c27-23(26-15-12-17-6-1-2-10-20(17)26)19-9-5-14-25(16-19)30(28,29)21-11-3-7-18-8-4-13-24-22(18)21/h1-4,6-8,10-11,13,19H,5,9,12,14-16H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -4.27015  SlogP: 3.22477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726868  Sterimol/B1: 2.80187  Sterimol/B2: 3.70281  Sterimol/B3: 5.25677
  Sterimol/B4: 6.88792  Sterimol/L: 18.305 
 
 Surface and Volume Properties
  Accessible surface: 645.558  Positive charged surface: 397.334  Negative charged surface: 243.401  Volume: 386.875
  Hydrophobic surface: 569.091  Hydrophilic surface: 76.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.