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PUBCHEM-ZINC00956734

 MMsINC code: MMs02744321
Type: Neutral
Formula: C24H22N4O2S
SMILES:   S=C1NC(C(C(=O)Nc2ncccc2)=C(N1)C)c1ccccc1OCc1ccccc1
InChI:   InChI=1/C24H22N4O2S/c1-16-21(23(29)27-20-13-7-8-14-25-20)22(28-24(31)26-16)18-11-5-6-12-19(18)30-15-17-9-3-2-4-10-17/h2-14,22H,15H2,1H3,(H,25,27,29)(H2,26,28,31)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.532 g/mol  logS: -6.19386  SlogP: 4.454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200274  Sterimol/B1: 3.61794  Sterimol/B2: 3.82007  Sterimol/B3: 6.78292
  Sterimol/B4: 9.66237  Sterimol/L: 16.3855 
 
 Surface and Volume Properties
  Accessible surface: 708.57  Positive charged surface: 391.245  Negative charged surface: 317.324  Volume: 404.125
  Hydrophobic surface: 562.454  Hydrophilic surface: 146.116
 
 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.