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NCID-ZINC01626964

 MMsINC code: MMs02273291
Type: Neutral
Formula: C24H19NO4S
SMILES:   S(C(c1ccccc1)c1ccccc1)CC(N1C(=O)c2c(cccc2)C1=O)C(O)=O
InChI:   InChI=1/C24H19NO4S/c26-22-18-13-7-8-14-19(18)23(27)25(22)20(24(28)29)15-30-21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20-21H,15H2,(H,28,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.485 g/mol  logS: -6.45825  SlogP: 4.3541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314803  Sterimol/B1: 2.54628  Sterimol/B2: 5.5957  Sterimol/B3: 6.22772
  Sterimol/B4: 8.45909  Sterimol/L: 14.8712 
 
 Surface and Volume Properties
  Accessible surface: 656.326  Positive charged surface: 350.303  Negative charged surface: 306.023  Volume: 387.375
  Hydrophobic surface: 505.982  Hydrophilic surface: 150.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02273292
NCID-ZINC01626964