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PUBCHEM-ZINC00972519

MMsINC code: MMs02746903

Type: Tautomer
Formula: C18H20N4O3S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(N\C=C\2/CCCC/2=O)cc1
InChI:   InChI=1/C18H20N4O3S/c1-12-10-13(2)21-18(20-12)22-26(24,25)16-8-6-15(7-9-16)19-11-14-4-3-5-17(14)23/h6-11,19H,3-5H2,1-2H3,(H,20,21,22)/b14-11+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.5195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.449 g/mol  logS: -3.70252  SlogP: 2.94304  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0695787  Sterimol/B1: 2.40562  Sterimol/B2: 2.7605  Sterimol/B3: 5.23916
  Sterimol/B4: 8.19341  Sterimol/L: 17.5789 
 
 Surface and Volume Properties
  Accessible surface: 618.416  Positive charged surface: 354.546  Negative charged surface: 263.87  Volume: 337
  Hydrophobic surface: 454.87  Hydrophilic surface: 163.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02746902
PUBCHEM-ZINC00972519