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PUBCHEM-ZINC03730028

 MMsINC code: MMs03060536
Type: Neutral
Formula: C26H26N2OS
SMILES:   s1c2c(cc1C(N1CCNCC1)c1cc(OCc3ccccc3)ccc1)cccc2
InChI:   InChI=1/C26H26N2OS/c1-2-7-20(8-3-1)19-29-23-11-6-10-22(17-23)26(28-15-13-27-14-16-28)25-18-21-9-4-5-12-24(21)30-25/h1-12,17-18,26-27H,13-16,19H2/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.573 g/mol  logS: -6.41164  SlogP: 5.8368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885738  Sterimol/B1: 2.46169  Sterimol/B2: 6.10386  Sterimol/B3: 6.68139
  Sterimol/B4: 7.4928  Sterimol/L: 17.2604 
 
 Surface and Volume Properties
  Accessible surface: 714.956  Positive charged surface: 453.858  Negative charged surface: 256.254  Volume: 413.875
  Hydrophobic surface: 674.161  Hydrophilic surface: 40.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs03060537
PUBCHEM-ZINC03730028