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PUBCHEM-ZINC05599661

 MMsINC code: MMs03319654
Type: Neutral
Formula: C25H25NOS
SMILES:   S1c2c(cc(OCc3ccccc3)cc2)\C(\c2c1cccc2)=C\CCN(C)C
InChI:   InChI=1/C25H25NOS/c1-26(2)16-8-12-21-22-11-6-7-13-24(22)28-25-15-14-20(17-23(21)25)27-18-19-9-4-3-5-10-19/h3-7,9-15,17H,8,16,18H2,1-2H3/b21-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.547 g/mol  logS: -5.84389  SlogP: 6.19729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661075  Sterimol/B1: 2.29848  Sterimol/B2: 2.46171  Sterimol/B3: 5.58818
  Sterimol/B4: 10.0982  Sterimol/L: 17.2455 
 
 Surface and Volume Properties
  Accessible surface: 700.464  Positive charged surface: 446.571  Negative charged surface: 253.893  Volume: 394.375
  Hydrophobic surface: 644.716  Hydrophilic surface: 55.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules


MMs03319655
PUBCHEM-ZINC05599661