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CHEMBRIDGE-ZINC00693495

 MMsINC code: MMs00640858
Type: Neutral
Formula: C20H13N3O3S
SMILES:   S\1c2n(c3c(n2)cccc3)C(=O)/C/1=C\c1c2c(n(c1)CC(O)=O)cccc2
InChI:   InChI=1/C20H13N3O3S/c24-18(25)11-22-10-12(13-5-1-3-7-15(13)22)9-17-19(26)23-16-8-4-2-6-14(16)21-20(23)27-17/h1-10H,11H2,(H,24,25)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.408 g/mol  logS: -5.78119  SlogP: 4.129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770401  Sterimol/B1: 2.39889  Sterimol/B2: 2.63981  Sterimol/B3: 5.166
  Sterimol/B4: 8.26619  Sterimol/L: 16.2572 
 
 Surface and Volume Properties
  Accessible surface: 594.628  Positive charged surface: 299.231  Negative charged surface: 289.713  Volume: 330
  Hydrophobic surface: 439.816  Hydrophilic surface: 154.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00640859
CHEMBRIDGE-ZINC00693495