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NCID-ZINC05809624

 MMsINC code: MMs02499403
Type: Tautomer
Formula: C22H20N6O4S
SMILES:   s1c(nc(C)c1C(=O)\C=C(\NNC(=O)N)/C(=O)Nc1ccc(cc1)C(=O)C)-c1cc
cnc1
InChI:   InChI=1/C22H20N6O4S/c1-12-19(33-21(25-12)15-4-3-9-24-11-15)18(30)10-17(27-28-22(23)32)20(31)26-16-7-5-14(6-8-16)13(2)29/h3-11,27H,1-2H3,(H,26,31)(H3,23,28,32)/b17-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.506 g/mol  logS: -5.15039  SlogP: 2.59432  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00554769  Sterimol/B1: 2.53429  Sterimol/B2: 2.74609  Sterimol/B3: 3.18079
  Sterimol/B4: 11.3478  Sterimol/L: 21.352 
 
 Surface and Volume Properties
  Accessible surface: 744.031  Positive charged surface: 431.742  Negative charged surface: 312.289  Volume: 410.75
  Hydrophobic surface: 488.844  Hydrophilic surface: 255.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs02499402
NCID-ZINC05809624