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PUBCHEM-ZINC00956717

 MMsINC code: MMs02744316
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5986 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: 0.20035  Sterimol/B1: 3.09722  Sterimol/B2: 6.22893  Sterimol/B3: 6.69305
  Sterimol/B4: 8.86379  Sterimol/L: 16.5187 
 
 Surface and Volume Properties
  Accessible surface: 698.029  Positive charged surface: 420.175  Negative charged surface: 277.854  Volume: 407.25
  Hydrophobic surface: 514.375  Hydrophilic surface: 183.654
 
 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.