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IBS-ZINC00460321

 MMsINC code: MMs01736372
Type: Neutral
Formula: C16H14N4OS
SMILES:   Sc1nnc(n1\N=C\c1ccc(O)cc1)-c1ccccc1C
InChI:   InChI=1/C16H14N4OS/c1-11-4-2-3-5-14(11)15-18-19-16(22)20(15)17-10-12-6-8-13(21)9-7-12/h2-10,21H,1H3,(H,19,22)/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.381 g/mol  logS: -6.30188  SlogP: 3.13002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758644  Sterimol/B1: 3.66384  Sterimol/B2: 3.93848  Sterimol/B3: 5.67001
  Sterimol/B4: 6.59848  Sterimol/L: 15.1769 
 
 Surface and Volume Properties
  Accessible surface: 546.101  Positive charged surface: 285.435  Negative charged surface: 260.666  Volume: 288
  Hydrophobic surface: 397.929  Hydrophilic surface: 148.172
 
 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.