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PUBCHEM-ZINC01988491

 MMsINC code: MMs02838026
Type: Neutral
Formula: C25H24ClN5O4S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3nc(ccn3)C)cc2)C(=O)N(C1=O)c1ccc(cc
1)CCCC
InChI:   InChI=1/C25H24ClN5O4S/c1-3-4-5-17-6-10-19(11-7-17)31-23(32)21(26)22(24(31)33)29-18-8-12-20(13-9-18)36(34,35)30-25-27-15-14-16(2)28-25/h6-15,29H,3-5H2,1-2H3,(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.017 g/mol  logS: -8.50954  SlogP: 4.47299  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0842373  Sterimol/B1: 4.31816  Sterimol/B2: 5.18696  Sterimol/B3: 6.04014
  Sterimol/B4: 7.33404  Sterimol/L: 22.5774 
 
 Surface and Volume Properties
  Accessible surface: 816.71  Positive charged surface: 454.583  Negative charged surface: 362.127  Volume: 462.25
  Hydrophobic surface: 611.615  Hydrophilic surface: 205.095
 
 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.