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IBS-ZINC05274345

 MMsINC code: MMs01936708
Type: Neutral
Formula: C18H18N4O3S
SMILES:   S(=O)(=O)(n1nc(nc1-c1ccccc1O)\C=C\c1ccccc1)N(C)C
InChI:   InChI=1/C18H18N4O3S/c1-21(2)26(24,25)22-18(15-10-6-7-11-16(15)23)19-17(20-22)13-12-14-8-4-3-5-9-14/h3-13,23H,1-2H3/b13-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.433 g/mol  logS: -4.27616  SlogP: 2.4756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716394  Sterimol/B1: 2.14772  Sterimol/B2: 3.1279  Sterimol/B3: 4.60995
  Sterimol/B4: 8.94642  Sterimol/L: 16.4292 
 
 Surface and Volume Properties
  Accessible surface: 607.625  Positive charged surface: 357.975  Negative charged surface: 249.65  Volume: 336.625
  Hydrophobic surface: 496.476  Hydrophilic surface: 111.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.