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NANOSIN-ZINC01504321

 MMsINC code: MMs02194524
Type: Neutral
Formula: C27H26N2O4S2
SMILES:   S(=O)(=O)(NCc1ccccc1)c1ccc(cc1)Cc1ccc(S(=O)(=O)NCc2ccccc2)cc
1
InChI:   InChI=1/C27H26N2O4S2/c30-34(31,28-20-24-7-3-1-4-8-24)26-15-11-22(12-16-26)19-23-13-17-27(18-14-23)35(32,33)29-21-25-9-5-2-6-10-25/h1-18,28-29H,19-21H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.647 g/mol  logS: -6.71302  SlogP: 4.76717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298897  Sterimol/B1: 3.1099  Sterimol/B2: 3.83946  Sterimol/B3: 4.04143
  Sterimol/B4: 5.86832  Sterimol/L: 26.035 
 
 Surface and Volume Properties
  Accessible surface: 824.241  Positive charged surface: 423.226  Negative charged surface: 401.015  Volume: 466.125
  Hydrophobic surface: 656.815  Hydrophilic surface: 167.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.