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PUBCHEM-ZINC03640773

 MMsINC code: MMs03031201
Type: Neutral
Formula: C20H25NOS
SMILES:   S1Cc2c(cccc2)C(OCCN(CC)CC)c2c1cccc2
InChI:   InChI=1/C20H25NOS/c1-3-21(4-2)13-14-22-20-17-10-6-5-9-16(17)15-23-19-12-8-7-11-18(19)20/h5-12,20H,3-4,13-15H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.492 g/mol  logS: -4.96509  SlogP: 5.102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153359  Sterimol/B1: 3.31809  Sterimol/B2: 3.97902  Sterimol/B3: 5.42844
  Sterimol/B4: 6.70036  Sterimol/L: 13.1769 
 
 Surface and Volume Properties
  Accessible surface: 549.909  Positive charged surface: 360.527  Negative charged surface: 189.382  Volume: 338.375
  Hydrophobic surface: 465.659  Hydrophilic surface: 84.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03031202
PUBCHEM-ZINC03640773