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PUBCHEM-ZINC01988493

 MMsINC code: MMs02838028
Type: Neutral
Formula: C25H22ClN5O6S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3nc(ccn3)C)cc2)C(=O)N(C1=O)c1ccc(cc
1)C(OCCC)=O
InChI:   InChI=1/C25H22ClN5O6S/c1-3-14-37-24(34)16-4-8-18(9-5-16)31-22(32)20(26)21(23(31)33)29-17-6-10-19(11-7-17)38(35,36)30-25-27-13-12-15(2)28-25/h4-13,29H,3,14H2,1-2H3,(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 555.999 g/mol  logS: -7.40067  SlogP: 3.69722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103671  Sterimol/B1: 2.1068  Sterimol/B2: 5.03254  Sterimol/B3: 5.98238
  Sterimol/B4: 9.57513  Sterimol/L: 22.2094 
 
 Surface and Volume Properties
  Accessible surface: 845.546  Positive charged surface: 461.536  Negative charged surface: 384.01  Volume: 469.875
  Hydrophobic surface: 601.571  Hydrophilic surface: 243.975
 
 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.