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ENAMINE-ZINC02636782

 MMsINC code: MMs01266168
Type: Neutral
Formula: C24H21ClN4O3S
SMILES:   Clc1ccccc1NS(=O)(=O)c1cc(ccc1)C(=O)N\N=C\c1c2c([nH]c1)c(ccc2
)CC
InChI:   InChI=1/C24H21ClN4O3S/c1-2-16-7-6-10-20-18(14-26-23(16)20)15-27-28-24(30)17-8-5-9-19(13-17)33(31,32)29-22-12-4-3-11-21(22)25/h3-15,26,29H,2H2,1H3,(H,28,30)/b27-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.976 g/mol  logS: -6.89987  SlogP: 4.94837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498528  Sterimol/B1: 3.607  Sterimol/B2: 5.16438  Sterimol/B3: 5.53239
  Sterimol/B4: 6.14998  Sterimol/L: 20.2911 
 
 Surface and Volume Properties
  Accessible surface: 746.905  Positive charged surface: 371.072  Negative charged surface: 370.82  Volume: 426.875
  Hydrophobic surface: 541.279  Hydrophilic surface: 205.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.