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PUBCHEM-ZINC01988488

 MMsINC code: MMs02838023
Type: Neutral
Formula: C24H20ClN5O6S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3nc(ccn3)C)cc2)C(=O)N(C1=O)c1ccccc1
C(OCC)=O
InChI:   InChI=1/C24H20ClN5O6S/c1-3-36-23(33)17-6-4-5-7-18(17)30-21(31)19(25)20(22(30)32)28-15-8-10-16(11-9-15)37(34,35)29-24-26-13-12-14(2)27-24/h4-13,28H,3H2,1-2H3,(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.972 g/mol  logS: -7.1989  SlogP: 3.30712  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0808655  Sterimol/B1: 3.93118  Sterimol/B2: 5.18088  Sterimol/B3: 5.84396
  Sterimol/B4: 7.75309  Sterimol/L: 20.8229 
 
 Surface and Volume Properties
  Accessible surface: 807.517  Positive charged surface: 431.084  Negative charged surface: 376.434  Volume: 454.375
  Hydrophobic surface: 584.145  Hydrophilic surface: 223.372
 
 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.