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PUBCHEM-ZINC03725520

 MMsINC code: MMs03057856
Type: Neutral
Formula: C21H24N2OS
SMILES:   s1c2c(cc1C(N1CCNCC1)c1ccccc1OCC)cccc2
InChI:   InChI=1/C21H24N2OS/c1-2-24-18-9-5-4-8-17(18)21(23-13-11-22-12-14-23)20-15-16-7-3-6-10-19(16)25-20/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)=102.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.502 g/mol  logS: -4.97095  SlogP: 4.3901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279243  Sterimol/B1: 2.33829  Sterimol/B2: 2.51588  Sterimol/B3: 7.14176
  Sterimol/B4: 9.77051  Sterimol/L: 14.2787 
 
 Surface and Volume Properties
  Accessible surface: 604.626  Positive charged surface: 416.213  Negative charged surface: 183.442  Volume: 351.25
  Hydrophobic surface: 550.724  Hydrophilic surface: 53.902
 
 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


MMs03057857
PUBCHEM-ZINC03725520