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IFLAB-ZINC00956722

 MMsINC code: MMs01982366
Type: Neutral
Formula: C22H18N4O2S
SMILES:   S=C1NC(C(C(=O)Nc2ncccc2)=C(N1)c1ccccc1)c1cc(O)ccc1
InChI:   InChI=1/C22H18N4O2S/c27-16-10-6-9-15(13-16)20-18(21(28)24-17-11-4-5-12-23-17)19(25-22(29)26-20)14-7-2-1-3-8-14/h1-13,20,27H,(H,23,24,28)(H2,25,26,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.478 g/mol  logS: -5.77417  SlogP: 3.4515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21588  Sterimol/B1: 3.90643  Sterimol/B2: 4.24564  Sterimol/B3: 5.28565
  Sterimol/B4: 8.69078  Sterimol/L: 12.9808 
 
 Surface and Volume Properties
  Accessible surface: 636.331  Positive charged surface: 354.034  Negative charged surface: 282.296  Volume: 371.875
  Hydrophobic surface: 441.282  Hydrophilic surface: 195.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.