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KEYORGANICS-ZINC01389898

 MMsINC code: MMs02098870
Type: Neutral
Formula: C18H15Cl2N3O3S
SMILES:   Clc1cc(ccc1)-c1nc(on1)C1N(S(=O)(=O)c2ccc(Cl)cc2)CCC1
InChI:   InChI=1/C18H15Cl2N3O3S/c19-13-6-8-15(9-7-13)27(24,25)23-10-2-5-16(23)18-21-17(22-26-18)12-3-1-4-14(20)11-12/h1,3-4,6-9,11,16H,2,5,10H2/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=66.7434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.308 g/mol  logS: -6.88615  SlogP: 4.6647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894583  Sterimol/B1: 3.43942  Sterimol/B2: 5.12226  Sterimol/B3: 5.52354
  Sterimol/B4: 5.87566  Sterimol/L: 17.3056 
 
 Surface and Volume Properties
  Accessible surface: 638.292  Positive charged surface: 272.619  Negative charged surface: 365.673  Volume: 350.125
  Hydrophobic surface: 554.533  Hydrophilic surface: 83.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.