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PUBCHEM-ZINC01988242

 MMsINC code: MMs02837842
Type: Neutral
Formula: C24H22ClN5O4S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)N(C1=O)c1ccc(cc1)C
CCC
InChI:   InChI=1/C24H22ClN5O4S/c1-2-3-5-16-6-10-18(11-7-16)30-22(31)20(25)21(23(30)32)28-17-8-12-19(13-9-17)35(33,34)29-24-26-14-4-15-27-24/h4,6-15,28H,2-3,5H2,1H3,(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.99 g/mol  logS: -8.19615  SlogP: 4.16457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0830088  Sterimol/B1: 4.1826  Sterimol/B2: 4.86358  Sterimol/B3: 5.70005
  Sterimol/B4: 6.77742  Sterimol/L: 21.5705 
 
 Surface and Volume Properties
  Accessible surface: 786.298  Positive charged surface: 444.425  Negative charged surface: 341.873  Volume: 444
  Hydrophobic surface: 573.799  Hydrophilic surface: 212.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.