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ASINEX-ZINC00107163

 MMsINC code: MMs00076044
Type: Neutral
Formula: C17H12N2O3S
SMILES:   s1ccnc1NC(=O)c1ccccc1-c1ccccc1C(O)=O
InChI:   InChI=1/C17H12N2O3S/c20-15(19-17-18-9-10-23-17)13-7-3-1-5-11(13)12-6-2-4-8-14(12)16(21)22/h1-10H,(H,21,22)(H,18,19,20)

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Potential Energy
Epot(MMFF94)=98.0013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.36 g/mol  logS: -5.22202  SlogP: 3.7606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184627  Sterimol/B1: 3.19827  Sterimol/B2: 3.79894  Sterimol/B3: 5.00272
  Sterimol/B4: 8.9399  Sterimol/L: 13.1897 
 
 Surface and Volume Properties
  Accessible surface: 517.716  Positive charged surface: 294.962  Negative charged surface: 221.369  Volume: 284.125
  Hydrophobic surface: 402.342  Hydrophilic surface: 115.374
 
 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


MMs00076045
ASINEX-ZINC00107163