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IBS-ZINC05217363

 MMsINC code: MMs01932192
Type: Neutral
Formula: C20H22N4O2S
SMILES:   S1C=2N(N=C1CCC1CCCCC1)C(=N)\C(=C\c1ccc(O)cc1)\C(=O)N=2
InChI:   InChI=1/C20H22N4O2S/c21-18-16(12-14-6-9-15(25)10-7-14)19(26)22-20-24(18)23-17(27-20)11-8-13-4-2-1-3-5-13/h6-7,9-10,12-13,21,25H,1-5,8,11H2/b16-12-,21-18-

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Potential Energy
Epot(MMFF94)=93.5941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -7.19085  SlogP: 4.37187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294933  Sterimol/B1: 2.82177  Sterimol/B2: 4.01421  Sterimol/B3: 4.42059
  Sterimol/B4: 4.45296  Sterimol/L: 21.0646 
 
 Surface and Volume Properties
  Accessible surface: 650.693  Positive charged surface: 402.967  Negative charged surface: 247.726  Volume: 357.5
  Hydrophobic surface: 427.323  Hydrophilic surface: 223.37
 
 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.