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CHEMBLOCK-ZINC01443140

 MMsINC code: MMs00527387
Type: Neutral
Formula: C23H23N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)c1ncccc1)c1ccc(cc1)C(=O)Nc1ccccc1
InChI:   InChI=1/C23H23N3O3S/c27-23(25-20-8-2-1-3-9-20)18-11-13-21(14-12-18)30(28,29)26-16-6-7-19(17-26)22-10-4-5-15-24-22/h1-5,8-15,19H,6-7,16-17H2,(H,25,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -4.41952  SlogP: 3.9022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864965  Sterimol/B1: 3.44157  Sterimol/B2: 4.55076  Sterimol/B3: 5.63425
  Sterimol/B4: 6.96696  Sterimol/L: 19.67 
 
 Surface and Volume Properties
  Accessible surface: 676.076  Positive charged surface: 398.983  Negative charged surface: 277.093  Volume: 393.25
  Hydrophobic surface: 570.606  Hydrophilic surface: 105.47
 
 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.