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IBS-ZINC05112125

 MMsINC code: MMs01923240
Type: Tautomer
Formula: C19H19N5O3S
SMILES:   S\1C=2N(N/C/1=C/C(=O)N1CCCCC1)C(=N)\C(=C/c1ccc(O)cc1)\C(=O)N
=2
InChI:   InChI=1/C19H19N5O3S/c20-17-14(10-12-4-6-13(25)7-5-12)18(27)21-19-24(17)22-15(28-19)11-16(26)23-8-2-1-3-9-23/h4-7,10-11,20,22,25H,1-3,8-9H2/b14-10+,15-11-,20-17-

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Potential Energy
Epot(MMFF94)=107.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.459 g/mol  logS: -4.54379  SlogP: 2.05637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243203  Sterimol/B1: 2.91507  Sterimol/B2: 3.63022  Sterimol/B3: 5.34923
  Sterimol/B4: 6.22712  Sterimol/L: 18.5334 
 
 Surface and Volume Properties
  Accessible surface: 636.447  Positive charged surface: 396.603  Negative charged surface: 239.844  Volume: 350.5
  Hydrophobic surface: 386.31  Hydrophilic surface: 250.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01923239
IBS-ZINC05112125