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PUBCHEM-ZINC03727272

 MMsINC code: MMs03059112
Type: Neutral
Formula: C21H22N2S
SMILES:   s1cccc1C(N1CCNCC1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C21H22N2S/c1-2-5-17(6-3-1)18-8-10-19(11-9-18)21(20-7-4-16-24-20)23-14-12-22-13-15-23/h1-11,16,21-22H,12-15H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.487 g/mol  logS: -5.17306  SlogP: 4.5052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108922  Sterimol/B1: 3.6664  Sterimol/B2: 4.21751  Sterimol/B3: 5.04033
  Sterimol/B4: 6.86507  Sterimol/L: 16.3666 
 
 Surface and Volume Properties
  Accessible surface: 590.348  Positive charged surface: 352.196  Negative charged surface: 227.332  Volume: 338
  Hydrophobic surface: 558.208  Hydrophilic surface: 32.14
 
 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


MMs03059113
PUBCHEM-ZINC03727272