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PUBCHEM-ZINC03727251

 MMsINC code: MMs03059098
Type: Neutral
Formula: C21H22N2OS
SMILES:   s1cc(cc1)C(N1CCNCC1)c1cc(Oc2ccccc2)ccc1
InChI:   InChI=1/C21H22N2OS/c1-2-6-19(7-3-1)24-20-8-4-5-17(15-20)21(18-9-14-25-16-18)23-12-10-22-11-13-23/h1-9,14-16,21-22H,10-13H2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.486 g/mol  logS: -4.37647  SlogP: 4.6305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101222  Sterimol/B1: 3.39709  Sterimol/B2: 4.66395  Sterimol/B3: 5.27493
  Sterimol/B4: 5.95737  Sterimol/L: 16.188 
 
 Surface and Volume Properties
  Accessible surface: 604.017  Positive charged surface: 377.867  Negative charged surface: 226.15  Volume: 347.375
  Hydrophobic surface: 572.317  Hydrophilic surface: 31.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03059099
PUBCHEM-ZINC03727251