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NCID-ZINC01605734

 MMsINC code: MMs02257905
Type: Ionized
Formula: C19H22N3O3S+
SMILES:   s1cccc1CC(NC(=O)C([NH3+])Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C19H21N3O3S/c1-25-19(24)17(10-13-5-4-8-26-13)22-18(23)15(20)9-12-11-21-16-7-3-2-6-14(12)16/h2-8,11,15,17,21H,9-10,20H2,1H3,(H,22,23)/p+1/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.469 g/mol  logS: -3.59356  SlogP: 1.28284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155821  Sterimol/B1: 2.44984  Sterimol/B2: 4.09639  Sterimol/B3: 5.30577
  Sterimol/B4: 9.04491  Sterimol/L: 16.6605 
 
 Surface and Volume Properties
  Accessible surface: 639.715  Positive charged surface: 396.71  Negative charged surface: 238.92  Volume: 354.625
  Hydrophobic surface: 484.637  Hydrophilic surface: 155.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02257904
NCID-ZINC01605734