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OTAVA-ZINC01891289

 MMsINC code: MMs02564947
Type: Neutral
Formula: C22H20N6O2S2
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)CSc1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C22H20N6O2S2/c23-19(30)18-14-8-4-5-9-16(14)32-22(18)27-17(29)11-31-21-15-10-26-28(20(15)24-12-25-21)13-6-2-1-3-7-13/h1-3,6-7,10,12H,4-5,8-9,11H2,(H2,23,30)(H,27,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.574 g/mol  logS: -7.68786  SlogP: 3.58544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114972  Sterimol/B1: 3.08825  Sterimol/B2: 3.27674  Sterimol/B3: 4.78536
  Sterimol/B4: 5.0689  Sterimol/L: 23.7288 
 
 Surface and Volume Properties
  Accessible surface: 737.338  Positive charged surface: 471.127  Negative charged surface: 260.188  Volume: 410
  Hydrophobic surface: 515.521  Hydrophilic surface: 221.817
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.