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PUBCHEM-ZINC06269181

 MMsINC code: MMs03649957
Type: Neutral
Formula: C20H14ClN3O3S
SMILES:   ClC=1C=CC2=NC(=O)C(Nc3ccc(S(=O)(=O)c4ccc(N)cc4)cc3)=C2C=1
InChI:   InChI=1/C20H14ClN3O3S/c21-12-1-10-18-17(11-12)19(20(25)24-18)23-14-4-8-16(9-5-14)28(26,27)15-6-2-13(22)3-7-15/h1-11H,22H2,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=126.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.869 g/mol  logS: -6.40131  SlogP: 3.5502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602685  Sterimol/B1: 2.40824  Sterimol/B2: 4.46715  Sterimol/B3: 4.59366
  Sterimol/B4: 5.60039  Sterimol/L: 18.5635 
 
 Surface and Volume Properties
  Accessible surface: 626.294  Positive charged surface: 284.553  Negative charged surface: 341.741  Volume: 348.5
  Hydrophobic surface: 421.689  Hydrophilic surface: 204.605
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.