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NCID-ZINC01610180

 MMsINC code: MMs02261058
Type: Ionized
Formula: C15H13N2O3S-
SMILES:   s1cc(nc1-c1ccccc1)CN1C(CCC1=O)C(=O)[O-]
InChI:   InChI=1/C15H14N2O3S/c18-13-7-6-12(15(19)20)17(13)8-11-9-21-14(16-11)10-4-2-1-3-5-10/h1-5,9,12H,6-8H2,(H,19,20)/p-1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=53.2272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -3.62205  SlogP: 1.3174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855844  Sterimol/B1: 3.3328  Sterimol/B2: 4.07407  Sterimol/B3: 4.07476
  Sterimol/B4: 5.72077  Sterimol/L: 14.6993 
 
 Surface and Volume Properties
  Accessible surface: 515.28  Positive charged surface: 257.336  Negative charged surface: 257.944  Volume: 271.625
  Hydrophobic surface: 384.916  Hydrophilic surface: 130.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02261057
NCID-ZINC01610180