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CHEMSTAR-ZINC03857745

 MMsINC code: MMs01085777
Type: Neutral
Formula: C18H13N3O2S
SMILES:   S1C=C(N2C1=NC(=O)/C(=C/c1oc(cc1)C)/C2=N)c1ccccc1
InChI:   InChI=1/C18H13N3O2S/c1-11-7-8-13(23-11)9-14-16(19)21-15(12-5-3-2-4-6-12)10-24-18(21)20-17(14)22/h2-10,19H,1H3/b14-9+,19-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.387 g/mol  logS: -5.93137  SlogP: 3.89229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858699  Sterimol/B1: 2.30718  Sterimol/B2: 2.85954  Sterimol/B3: 3.27141
  Sterimol/B4: 9.33421  Sterimol/L: 12.0461 
 
 Surface and Volume Properties
  Accessible surface: 500.685  Positive charged surface: 242.871  Negative charged surface: 257.814  Volume: 299.75
  Hydrophobic surface: 348.241  Hydrophilic surface: 152.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.