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PUBCHEM-ZINC03707131

 MMsINC code: MMs03052012
Type: Neutral
Formula: C20H28N2O2S
SMILES:   s1cccc1C(N1CCCNCC1)c1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C20H28N2O2S/c1-3-23-17-9-8-16(15-18(17)24-4-2)20(19-7-5-14-25-19)22-12-6-10-21-11-13-22/h5,7-9,14-15,20-21H,3-4,6,10-13H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.522 g/mol  logS: -3.70363  SlogP: 4.0257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229003  Sterimol/B1: 2.42864  Sterimol/B2: 4.61596  Sterimol/B3: 5.47991
  Sterimol/B4: 8.816  Sterimol/L: 14.5511 
 
 Surface and Volume Properties
  Accessible surface: 636.501  Positive charged surface: 471.389  Negative charged surface: 165.111  Volume: 361.5
  Hydrophobic surface: 557.815  Hydrophilic surface: 78.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03052013
PUBCHEM-ZINC03707131