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IBS-ZINC00549404

 MMsINC code: MMs01753602
Type: Neutral
Formula: C18H18N4OS
SMILES:   Sc1nnc(n1\N=C\c1ccc(cc1)CC)-c1ccc(OC)cc1
InChI:   InChI=1/C18H18N4OS/c1-3-13-4-6-14(7-5-13)12-19-22-17(20-21-18(22)24)15-8-10-16(23-2)11-9-15/h4-12H,3H2,1-2H3,(H,21,24)/b19-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.435 g/mol  logS: -7.22943  SlogP: 3.68697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586942  Sterimol/B1: 3.23866  Sterimol/B2: 4.27282  Sterimol/B3: 6.14848
  Sterimol/B4: 7.90819  Sterimol/L: 16.1982 
 
 Surface and Volume Properties
  Accessible surface: 612.608  Positive charged surface: 353.58  Negative charged surface: 259.028  Volume: 325
  Hydrophobic surface: 467.784  Hydrophilic surface: 144.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.