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ASINEX-ZINC01350935

 MMsINC code: MMs00242908
Type: Neutral
Formula: C27H32N2O5S2
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2ccccc2
)cc1
InChI:   InChI=1/C27H32N2O5S2/c1-34-25-13-11-24(12-14-25)22-29(21-23-9-5-4-6-10-23)36(32,33)27-17-15-26(16-18-27)35(30,31)28-19-7-2-3-8-20-28/h4-6,9-18H,2-3,7-8,19-22H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.694 g/mol  logS: -5.7541  SlogP: 5.1838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791372  Sterimol/B1: 2.35151  Sterimol/B2: 2.65956  Sterimol/B3: 6.01771
  Sterimol/B4: 12.2302  Sterimol/L: 19.8573 
 
 Surface and Volume Properties
  Accessible surface: 763.214  Positive charged surface: 475.789  Negative charged surface: 287.425  Volume: 486.25
  Hydrophobic surface: 649.051  Hydrophilic surface: 114.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.