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OTAVA-ZINC01925484

 MMsINC code: MMs02568057
Type: Neutral
Formula: C27H22Cl2N2O7S
SMILES:   Clc1ccccc1C=1Oc2c(cc(Cl)cc2)C(=O)C=1OCC(=O)Nc1ccc(S(=O)(=O)N
2CCOCC2)cc1
InChI:   InChI=1/C27H22Cl2N2O7S/c28-17-5-10-23-21(15-17)25(33)27(26(38-23)20-3-1-2-4-22(20)29)37-16-24(32)30-18-6-8-19(9-7-18)39(34,35)31-11-13-36-14-12-31/h1-10,15H,11-14,16H2,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 589.452 g/mol  logS: -8.30495  SlogP: 4.6135  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0439986  Sterimol/B1: 3.15892  Sterimol/B2: 3.16956  Sterimol/B3: 5.66348
  Sterimol/B4: 8.23186  Sterimol/L: 22.1317 
 
 Surface and Volume Properties
  Accessible surface: 820.022  Positive charged surface: 429.463  Negative charged surface: 390.558  Volume: 489.625
  Hydrophobic surface: 666.467  Hydrophilic surface: 153.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.