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CHEMDIV-ZINC02721207

 MMsINC code: MMs00886185
Type: Neutral
Formula: C28H31N3O3S2
SMILES:   S(CCNC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)c1c2c([nH]c1-c1ccc(cc1)
C)cccc2
InChI:   InChI=1/C28H31N3O3S2/c1-4-31(5-2)36(33,34)23-16-14-22(15-17-23)28(32)29-18-19-35-27-24-8-6-7-9-25(24)30-26(27)21-12-10-20(3)11-13-21/h6-17,30H,4-5,18-19H2,1-3H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.706 g/mol  logS: -8.07373  SlogP: 5.69592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612196  Sterimol/B1: 3.19596  Sterimol/B2: 5.41984  Sterimol/B3: 5.8151
  Sterimol/B4: 9.31157  Sterimol/L: 20.3284 
 
 Surface and Volume Properties
  Accessible surface: 848.098  Positive charged surface: 497.844  Negative charged surface: 346.247  Volume: 498.625
  Hydrophobic surface: 670.219  Hydrophilic surface: 177.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.