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PUBCHEM-ZINC06038720

 MMsINC code: MMs03508210
Type: Neutral
Formula: C23H18N4O4S3
SMILES:   s1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)c
c1
InChI:   InChI=1/C23H18N4O4S3/c28-21(16-5-2-1-3-6-16)26-20(15-18-7-4-13-32-18)22(29)25-17-8-10-19(11-9-17)34(30,31)27-23-24-12-14-33-23/h1-15H,(H,24,27)(H,25,29)(H,26,28)/b20-15+

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Potential Energy
Epot(MMFF94)=142.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.619 g/mol  logS: -6.80659  SlogP: 4.415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116472  Sterimol/B1: 2.98884  Sterimol/B2: 4.6661  Sterimol/B3: 5.45922
  Sterimol/B4: 11.8401  Sterimol/L: 17.0205 
 
 Surface and Volume Properties
  Accessible surface: 733.707  Positive charged surface: 371.68  Negative charged surface: 362.027  Volume: 426.5
  Hydrophobic surface: 562.848  Hydrophilic surface: 170.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.