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ASINEX-ZINC01357192

 MMsINC code: MMs00244744
Type: Ionized
Formula: C18H24N3O2S+
SMILES:   s1cccc1CNC(=O)C[NH+]1CCN(CC1)c1cc(OC)ccc1
InChI:   InChI=1/C18H23N3O2S/c1-23-16-5-2-4-15(12-16)21-9-7-20(8-10-21)14-18(22)19-13-17-6-3-11-24-17/h2-6,11-12H,7-10,13-14H2,1H3,(H,19,22)/p+1

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Potential Energy
Epot(MMFF94)=92.3062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.475 g/mol  logS: -3.13215  SlogP: 1.0444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399723  Sterimol/B1: 2.56624  Sterimol/B2: 3.07629  Sterimol/B3: 3.87053
  Sterimol/B4: 8.04895  Sterimol/L: 18.6459 
 
 Surface and Volume Properties
  Accessible surface: 643.94  Positive charged surface: 444.559  Negative charged surface: 199.381  Volume: 342.5
  Hydrophobic surface: 551.77  Hydrophilic surface: 92.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00244743
ASINEX-ZINC01357192