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CHEMBLOCK-ZINC04776512

 MMsINC code: MMs00579096
Type: Neutral
Formula: C15H9N3O2S
SMILES:   S1c2n(c(nn2)-c2ccccc2)C(=O)C=C1c1occc1
InChI:   InChI=1/C15H9N3O2S/c19-13-9-12(11-7-4-8-20-11)21-15-17-16-14(18(13)15)10-5-2-1-3-6-10/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.322 g/mol  logS: -6.21747  SlogP: 3.3251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148359  Sterimol/B1: 2.62465  Sterimol/B2: 2.86147  Sterimol/B3: 2.93757
  Sterimol/B4: 6.1102  Sterimol/L: 16.2493 
 
 Surface and Volume Properties
  Accessible surface: 490.714  Positive charged surface: 217.872  Negative charged surface: 272.841  Volume: 254.125
  Hydrophobic surface: 399.305  Hydrophilic surface: 91.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.