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PUBCHEM-ZINC00272105

 MMsINC code: MMs02648712
Type: Neutral
Formula: C17H11N3OS
SMILES:   s1nc2c(n1)cccc2\N=C\c1c2c(ccc1O)cccc2
InChI:   InChI=1/C17H11N3OS/c21-16-9-8-11-4-1-2-5-12(11)13(16)10-18-14-6-3-7-15-17(14)20-22-19-15/h1-10,21H/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.361 g/mol  logS: -5.3353  SlogP: 4.3007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485989  Sterimol/B1: 3.14404  Sterimol/B2: 3.57566  Sterimol/B3: 3.82304
  Sterimol/B4: 6.80632  Sterimol/L: 14.94 
 
 Surface and Volume Properties
  Accessible surface: 521.643  Positive charged surface: 305.142  Negative charged surface: 206.12  Volume: 274.125
  Hydrophobic surface: 354.244  Hydrophilic surface: 167.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.