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CHEMDIV-ZINC01447557

 MMsINC code: MMs00865872
Type: Neutral
Formula: C27H24ClN5O2S
SMILES:   Clc1cc(-n2cc(c3c2ncnc3NCCc2ccc(S(=O)(=O)N)cc2)-c2ccccc2)ccc1
C
InChI:   InChI=1/C27H24ClN5O2S/c1-18-7-10-21(15-24(18)28)33-16-23(20-5-3-2-4-6-20)25-26(31-17-32-27(25)33)30-14-13-19-8-11-22(12-9-19)36(29,34)35/h2-12,15-17H,13-14H2,1H3,(H2,29,34,35)(H,30,31,32)

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Potential Energy
Epot(MMFF94)=93.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.041 g/mol  logS: -9.01741  SlogP: 5.35129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343158  Sterimol/B1: 3.40741  Sterimol/B2: 3.50724  Sterimol/B3: 4.08232
  Sterimol/B4: 9.13095  Sterimol/L: 23.2538 
 
 Surface and Volume Properties
  Accessible surface: 809.883  Positive charged surface: 440.995  Negative charged surface: 363.712  Volume: 469.375
  Hydrophobic surface: 606.039  Hydrophilic surface: 203.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00865873
CHEMDIV-ZINC01447557