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PUBCHEM-ZINC00418219

 MMsINC code: MMs02680024
Type: Neutral
Formula: C17H13N3O2S
SMILES:   S1C=CN2C1=NC(=O)C(Cc1c3c(ccc1O)cccc3)=C2N
InChI:   InChI=1/C17H13N3O2S/c18-15-13(16(22)19-17-20(15)7-8-23-17)9-12-11-4-2-1-3-10(11)5-6-14(12)21/h1-8,21H,9,18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.376 g/mol  logS: -4.60191  SlogP: 2.67437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117287  Sterimol/B1: 3.10159  Sterimol/B2: 3.38971  Sterimol/B3: 4.10986
  Sterimol/B4: 6.34385  Sterimol/L: 14.6926 
 
 Surface and Volume Properties
  Accessible surface: 497.171  Positive charged surface: 248.305  Negative charged surface: 239.978  Volume: 283.75
  Hydrophobic surface: 324.74  Hydrophilic surface: 172.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.