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PUBCHEM-ZINC03727103

 MMsINC code: MMs03059014
Type: Neutral
Formula: C20H26N2O2S
SMILES:   S(C)c1ccc(cc1)C(N1CCNCC1)c1c(OC)cccc1OC
InChI:   InChI=1/C20H26N2O2S/c1-23-17-5-4-6-18(24-2)19(17)20(22-13-11-21-12-14-22)15-7-9-16(25-3)10-8-15/h4-10,20-21H,11-14H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.506 g/mol  logS: -4.06217  SlogP: 3.5158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.409246  Sterimol/B1: 2.40976  Sterimol/B2: 2.56203  Sterimol/B3: 7.09427
  Sterimol/B4: 9.52022  Sterimol/L: 14.2385 
 
 Surface and Volume Properties
  Accessible surface: 602.763  Positive charged surface: 449.019  Negative charged surface: 153.744  Volume: 353.875
  Hydrophobic surface: 527.851  Hydrophilic surface: 74.912
 
 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


MMs03059015
PUBCHEM-ZINC03727103