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AURORAFEINCHEMIE-ZINC03956942

 MMsINC code: MMs00458664
Type: Neutral
Formula: C18H23O3PS2
SMILES:   S(P(=S)(OCC)c1ccc(OC)cc1)C(OCC)c1ccccc1
InChI:   InChI=1/C18H23O3PS2/c1-4-20-18(15-9-7-6-8-10-15)24-22(23,21-5-2)17-13-11-16(19-3)12-14-17/h6-14,18H,4-5H2,1-3H3/t18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.485 g/mol  logS: -6.03383  SlogP: 5.2305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284212  Sterimol/B1: 2.37635  Sterimol/B2: 2.84003  Sterimol/B3: 8.18592
  Sterimol/B4: 8.84791  Sterimol/L: 16.149 
 
 Surface and Volume Properties
  Accessible surface: 647.962  Positive charged surface: 423.014  Negative charged surface: 224.948  Volume: 363
  Hydrophobic surface: 541.878  Hydrophilic surface: 106.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.