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PUBCHEM-ZINC00702077

 MMsINC code: MMs02731046
Type: Neutral
Formula: C21H26N2O2S
SMILES:   S1c2c(cc(OC)cc2)C(N2CCN(CC2)C)Cc2cc(OC)ccc12
InChI:   InChI=1/C21H26N2O2S/c1-22-8-10-23(11-9-22)19-13-15-12-16(24-2)4-6-20(15)26-21-7-5-17(25-3)14-18(19)21/h4-7,12,14,19H,8-11,13H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.517 g/mol  logS: -4.43295  SlogP: 3.79507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104636  Sterimol/B1: 2.42478  Sterimol/B2: 3.70852  Sterimol/B3: 4.03685
  Sterimol/B4: 10.802  Sterimol/L: 15.4107 
 
 Surface and Volume Properties
  Accessible surface: 618.194  Positive charged surface: 480.674  Negative charged surface: 137.519  Volume: 363.25
  Hydrophobic surface: 565.57  Hydrophilic surface: 52.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02731047
PUBCHEM-ZINC00702077