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PUBCHEM-ZINC03725630

 MMsINC code: MMs03057944
Type: Neutral
Formula: C21H24N2OS
SMILES:   s1cc(c2c1cccc2)C(N1CCNCC1)c1ccc(OCC)cc1
InChI:   InChI=1/C21H24N2OS/c1-2-24-17-9-7-16(8-10-17)21(23-13-11-22-12-14-23)19-15-25-20-6-4-3-5-18(19)20/h3-10,15,21-22H,2,11-14H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.502 g/mol  logS: -4.81803  SlogP: 4.3901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140648  Sterimol/B1: 4.18341  Sterimol/B2: 4.32867  Sterimol/B3: 6.72902
  Sterimol/B4: 7.08066  Sterimol/L: 14.4318 
 
 Surface and Volume Properties
  Accessible surface: 608.471  Positive charged surface: 405.106  Negative charged surface: 199.988  Volume: 351.875
  Hydrophobic surface: 545.19  Hydrophilic surface: 63.281
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03057945
PUBCHEM-ZINC03725630