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IBS-ZINC05342211

 MMsINC code: MMs01940213
Type: Neutral
Formula: C18H19N5O2S
SMILES:   S1C=2N(N=C1N1CCC(CC1)C)C(=N)\C(=C\c1ccc(O)cc1)\C(=O)N=2
InChI:   InChI=1/C18H19N5O2S/c1-11-6-8-22(9-7-11)18-21-23-15(19)14(16(25)20-17(23)26-18)10-12-2-4-13(24)5-3-12/h2-5,10-11,19,24H,6-9H2,1H3/b14-10+,19-15-

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Potential Energy
Epot(MMFF94)=80.0377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.449 g/mol  logS: -4.99704  SlogP: 2.70077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353796  Sterimol/B1: 2.4847  Sterimol/B2: 4.26336  Sterimol/B3: 4.43472
  Sterimol/B4: 7.38753  Sterimol/L: 17.4248 
 
 Surface and Volume Properties
  Accessible surface: 610.373  Positive charged surface: 385.619  Negative charged surface: 224.755  Volume: 334.125
  Hydrophobic surface: 355.431  Hydrophilic surface: 254.942
 
 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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Ions/Tautomers related molecules: no related molecules available.