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PUBCHEM-ZINC04413991

 MMsINC code: MMs03120011
Type: Neutral
Formula: C16H18ClN3O4S
SMILES:   Clc1cc(S(=O)(=O)NC(C(=O)NCc2cccnc2)C)ccc1OC
InChI:   InChI=1/C16H18ClN3O4S/c1-11(16(21)19-10-12-4-3-7-18-9-12)20-25(22,23)13-5-6-15(24-2)14(17)8-13/h3-9,11,20H,10H2,1-2H3,(H,19,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=52.1594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.856 g/mol  logS: -3.01707  SlogP: 1.9932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671445  Sterimol/B1: 3.01103  Sterimol/B2: 4.42606  Sterimol/B3: 5.24842
  Sterimol/B4: 5.50073  Sterimol/L: 17.5231 
 
 Surface and Volume Properties
  Accessible surface: 621.476  Positive charged surface: 365.33  Negative charged surface: 256.146  Volume: 332.875
  Hydrophobic surface: 459.029  Hydrophilic surface: 162.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.