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PUBCHEM-ZINC01073664

 MMsINC code: MMs02764417
Type: Neutral
Formula: C23H19ClN4O3S
SMILES:   Clc1cc2c(nc(cc2C(=O)NCCc2ccc(S(=O)(=O)N)cc2)-c2cccnc2)cc1
InChI:   InChI=1/C23H19ClN4O3S/c24-17-5-8-21-19(12-17)20(13-22(28-21)16-2-1-10-26-14-16)23(29)27-11-9-15-3-6-18(7-4-15)32(25,30)31/h1-8,10,12-14H,9,11H2,(H,27,29)(H2,25,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.949 g/mol  logS: -6.04686  SlogP: 3.57007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022718  Sterimol/B1: 3.52139  Sterimol/B2: 3.60747  Sterimol/B3: 3.66727
  Sterimol/B4: 11.624  Sterimol/L: 20.2236 
 
 Surface and Volume Properties
  Accessible surface: 739.834  Positive charged surface: 381.506  Negative charged surface: 347.257  Volume: 407.25
  Hydrophobic surface: 538.213  Hydrophilic surface: 201.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs02764418
PUBCHEM-ZINC01073664