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PUBCHEM-ZINC04971140

 MMsINC code: MMs03186825
Type: Neutral
Formula: C20H22N2OS
SMILES:   s1c2cc(n(c2cc1)C)C(=O)N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C20H22N2OS/c1-21-17-9-12-24-19(17)14-18(21)20(23)22-10-7-16(8-11-22)13-15-5-3-2-4-6-15/h2-6,9,12,14,16H,7-8,10-11,13H2,1H3

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Potential Energy
Epot(MMFF94)=88.2936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.475 g/mol  logS: -4.15593  SlogP: 4.69387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627673  Sterimol/B1: 2.4271  Sterimol/B2: 3.69676  Sterimol/B3: 4.2753
  Sterimol/B4: 6.82161  Sterimol/L: 16.109 
 
 Surface and Volume Properties
  Accessible surface: 589.044  Positive charged surface: 356.934  Negative charged surface: 232.11  Volume: 334.625
  Hydrophobic surface: 558.717  Hydrophilic surface: 30.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.