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APOLLO-ZINC02565079

 MMsINC code: MMs00054060
Type: Neutral
Formula: C19H17Cl2O5PS
SMILES:   Clc1cc(ccc1Cl)CC=1C(Oc2c(ccc(OP(=S)(OC)OC)c2)C=1C)=O
InChI:   InChI=1/C19H17Cl2O5PS/c1-11-14-6-5-13(26-27(28,23-2)24-3)10-18(14)25-19(22)15(11)8-12-4-7-16(20)17(21)9-12/h4-7,9-10H,8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.286 g/mol  logS: -7.84536  SlogP: 5.82467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601744  Sterimol/B1: 2.27123  Sterimol/B2: 3.441  Sterimol/B3: 5.10262
  Sterimol/B4: 6.39361  Sterimol/L: 19.2336 
 
 Surface and Volume Properties
  Accessible surface: 647.884  Positive charged surface: 324.21  Negative charged surface: 323.674  Volume: 375.75
  Hydrophobic surface: 527.012  Hydrophilic surface: 120.872
 
 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: 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.