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NCID-ZINC01610180

 MMsINC code: MMs02261057
Type: Neutral
Formula: C15H14N2O3S
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)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=52.1041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.354 g/mol  logS: -3.3616  SlogP: 2.6521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996113  Sterimol/B1: 3.55017  Sterimol/B2: 3.61669  Sterimol/B3: 4.00133
  Sterimol/B4: 6.25639  Sterimol/L: 14.172 
 
 Surface and Volume Properties
  Accessible surface: 521.207  Positive charged surface: 281.023  Negative charged surface: 240.183  Volume: 271.5
  Hydrophobic surface: 385.752  Hydrophilic surface: 135.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02261058
NCID-ZINC01610180