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IFLAB-ZINC04061788

 MMsINC code: MMs02010957
Type: Neutral
Formula: C19H27N3O3S2
SMILES:   s1cccc1C(N1CCN(CC1)c1ccc(OC)cc1)C(NS(=O)(=O)C)C
InChI:   InChI=1/C19H27N3O3S2/c1-15(20-27(3,23)24)19(18-5-4-14-26-18)22-12-10-21(11-13-22)16-6-8-17(25-2)9-7-16/h4-9,14-15,19-20H,10-13H2,1-3H3/t15-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=180.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.575 g/mol  logS: -3.11964  SlogP: 2.6532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987539  Sterimol/B1: 2.8418  Sterimol/B2: 3.70603  Sterimol/B3: 4.72627
  Sterimol/B4: 8.30845  Sterimol/L: 18.6959 
 
 Surface and Volume Properties
  Accessible surface: 645.773  Positive charged surface: 400.301  Negative charged surface: 245.472  Volume: 376
  Hydrophobic surface: 533.526  Hydrophilic surface: 112.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02010958
IFLAB-ZINC04061788