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ENAMINE-ZINC03311180

 MMsINC code: MMs01364007
Type: Neutral
Formula: C26H20ClNO6S
SMILES:   Clc1cc(N(S(=O)(=O)c2cc(ccc2)C(Oc2cc3OC(=O)C4=C(CCC4)c3cc2)=O
)C)ccc1
InChI:   InChI=1/C26H20ClNO6S/c1-28(18-7-3-6-17(27)14-18)35(31,32)20-8-2-5-16(13-20)25(29)33-19-11-12-22-21-9-4-10-23(21)26(30)34-24(22)15-19/h2-3,5-8,11-15H,4,9-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.966 g/mol  logS: -8.1173  SlogP: 5.2408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039705  Sterimol/B1: 2.28356  Sterimol/B2: 3.99589  Sterimol/B3: 5.62575
  Sterimol/B4: 7.66097  Sterimol/L: 21.894 
 
 Surface and Volume Properties
  Accessible surface: 762.905  Positive charged surface: 398.906  Negative charged surface: 363.998  Volume: 439.125
  Hydrophobic surface: 616.281  Hydrophilic surface: 146.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.