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IBS-ZINC02380213

 MMsINC code: MMs01847888
Type: Neutral
Formula: C18H20N6O4S
SMILES:   S(=O)(=O)(Nc1nc(ncc1C(OCC)=O)-n1nc(cc1C)C)c1ccc(N)cc1
InChI:   InChI=1/C18H20N6O4S/c1-4-28-17(25)15-10-20-18(24-12(3)9-11(2)22-24)21-16(15)23-29(26,27)14-7-5-13(19)6-8-14/h5-10H,4,19H2,1-3H3,(H,20,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.462 g/mol  logS: -4.07309  SlogP: 1.83884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17168  Sterimol/B1: 3.64829  Sterimol/B2: 4.10212  Sterimol/B3: 5.94364
  Sterimol/B4: 8.97597  Sterimol/L: 16.7965 
 
 Surface and Volume Properties
  Accessible surface: 671.934  Positive charged surface: 432.831  Negative charged surface: 239.103  Volume: 364.5
  Hydrophobic surface: 460.678  Hydrophilic surface: 211.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.