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ENAMINE-ZINC03221118

 MMsINC code: MMs01313418
Type: Neutral
Formula: C22H17Cl2N3O4S2
SMILES:   Clc1cc(Cl)ccc1COC(=O)C(NS(=O)(=O)c1c2nsnc2ccc1)Cc1ccccc1
InChI:   InChI=1/C22H17Cl2N3O4S2/c23-16-10-9-15(17(24)12-16)13-31-22(28)19(11-14-5-2-1-3-6-14)27-33(29,30)20-8-4-7-18-21(20)26-32-25-18/h1-10,12,19,27H,11,13H2/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=79.9613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.433 g/mol  logS: -7.20663  SlogP: 4.89747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157655  Sterimol/B1: 2.78279  Sterimol/B2: 2.98031  Sterimol/B3: 6.90374
  Sterimol/B4: 7.49078  Sterimol/L: 17.628 
 
 Surface and Volume Properties
  Accessible surface: 689.803  Positive charged surface: 316.719  Negative charged surface: 373.084  Volume: 425.5
  Hydrophobic surface: 516.357  Hydrophilic surface: 173.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.