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CHEMDIV-ZINC05066982

 MMsINC code: MMs00986419
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NC(C)c1ccccc1)c1c2ncccc2ccc1
InChI:   InChI=1/C22H23N3O3S/c1-16(17-8-3-2-4-9-17)24-22(26)19-12-7-15-25(19)29(27,28)20-13-5-10-18-11-6-14-23-21(18)20/h2-6,8-11,13-14,16,19H,7,12,15H2,1H3,(H,24,26)/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -4.70704  SlogP: 3.3608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121317  Sterimol/B1: 2.20411  Sterimol/B2: 4.55428  Sterimol/B3: 6.22214
  Sterimol/B4: 6.48586  Sterimol/L: 17.612 
 
 Surface and Volume Properties
  Accessible surface: 649.838  Positive charged surface: 385.206  Negative charged surface: 259.321  Volume: 379.5
  Hydrophobic surface: 563.629  Hydrophilic surface: 86.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.