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NCID-ZINC01645524

 MMsINC code: MMs02286358
Type: Neutral
Formula: C19H13N3O2S
SMILES:   s1cccc1-c1nc2c(nc1Nc1ccc(cc1)C(O)=O)cccc2
InChI:   InChI=1/C19H13N3O2S/c23-19(24)12-7-9-13(10-8-12)20-18-17(16-6-3-11-25-16)21-14-4-1-2-5-15(14)22-18/h1-11H,(H,20,22)(H,23,24)

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Potential Energy
Epot(MMFF94)=116.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.398 g/mol  logS: -4.60279  SlogP: 4.8001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277841  Sterimol/B1: 2.71704  Sterimol/B2: 2.76128  Sterimol/B3: 3.34923
  Sterimol/B4: 10.9611  Sterimol/L: 14.8622 
 
 Surface and Volume Properties
  Accessible surface: 580.129  Positive charged surface: 295.145  Negative charged surface: 284.983  Volume: 312.375
  Hydrophobic surface: 440.986  Hydrophilic surface: 139.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02286359
NCID-ZINC01645524