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PUBCHEM-ZINC03640772

 MMsINC code: MMs03031199
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.342 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: 0.146044  Sterimol/B1: 3.09251  Sterimol/B2: 4.32174  Sterimol/B3: 5.40183
  Sterimol/B4: 6.52428  Sterimol/L: 12.949 
 
 Surface and Volume Properties
  Accessible surface: 557.487  Positive charged surface: 370.669  Negative charged surface: 186.819  Volume: 338
  Hydrophobic surface: 477.543  Hydrophilic surface: 79.944
 
 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


MMs03031200
PUBCHEM-ZINC03640772