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IBS-ZINC00704011

 MMsINC code: MMs01757242
Type: Neutral
Formula: C18H20N4O3S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(ccc1)-c1nc2n(c1)C=CC=N2
InChI:   InChI=1/C18H20N4O3S/c1-13-10-22(11-14(2)25-13)26(23,24)16-6-3-5-15(9-16)17-12-21-8-4-7-19-18(21)20-17/h3-9,12-14H,10-11H2,1-2H3/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.449 g/mol  logS: -4.31774  SlogP: 2.5346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104691  Sterimol/B1: 1.99439  Sterimol/B2: 3.51052  Sterimol/B3: 5.63073
  Sterimol/B4: 9.07341  Sterimol/L: 15.9346 
 
 Surface and Volume Properties
  Accessible surface: 586.161  Positive charged surface: 362.487  Negative charged surface: 223.674  Volume: 338.75
  Hydrophobic surface: 394.537  Hydrophilic surface: 191.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.