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PUBCHEM-ZINC00956718

 MMsINC code: MMs02744317
Type: Neutral
Formula: C24H20N4O3S
SMILES:   S=C1NC(C(C(=O)Nc2ncccc2)=C(N1)c1ccccc1)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C24H20N4O3S/c1-31-23(30)17-12-10-16(11-13-17)21-19(22(29)26-18-9-5-6-14-25-18)20(27-24(32)28-21)15-7-3-2-4-8-15/h2-14,21H,1H3,(H,25,26,29)(H2,27,28,32)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.515 g/mol  logS: -6.51785  SlogP: 3.5325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165821  Sterimol/B1: 3.0881  Sterimol/B2: 5.99699  Sterimol/B3: 6.24208
  Sterimol/B4: 8.82237  Sterimol/L: 16.6827 
 
 Surface and Volume Properties
  Accessible surface: 705.865  Positive charged surface: 429.568  Negative charged surface: 276.297  Volume: 408.25
  Hydrophobic surface: 516.456  Hydrophilic surface: 189.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.