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PUBCHEM-ZINC01988505

 MMsINC code: MMs02838040
Type: Neutral
Formula: C25H22ClN5O6S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3nc(ccn3)C)cc2)C(=O)N(C1=O)c1cc(ccc
1)C(OC(C)C)=O
InChI:   InChI=1/C25H22ClN5O6S/c1-14(2)37-24(34)16-5-4-6-18(13-16)31-22(32)20(26)21(23(31)33)29-17-7-9-19(10-8-17)38(35,36)30-25-27-12-11-15(3)28-25/h4-14,29H,1-3H3,(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 555.999 g/mol  logS: -7.52611  SlogP: 3.69562  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0515712  Sterimol/B1: 1.99508  Sterimol/B2: 2.73381  Sterimol/B3: 6.58302
  Sterimol/B4: 11.2481  Sterimol/L: 21.8923 
 
 Surface and Volume Properties
  Accessible surface: 838.213  Positive charged surface: 449.269  Negative charged surface: 388.943  Volume: 472.875
  Hydrophobic surface: 582.53  Hydrophilic surface: 255.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.