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ENAMINE-ZINC01124867

 MMsINC code: MMs01238430
Type: Neutral
Formula: C19H18ClN3O4S2
SMILES:   Clc1ccc(OC(C(=O)Nc2ccc(S(=O)(=O)Nc3sccn3)cc2)(C)C)cc1
InChI:   InChI=1/C19H18ClN3O4S2/c1-19(2,27-15-7-3-13(20)4-8-15)17(24)22-14-5-9-16(10-6-14)29(25,26)23-18-21-11-12-28-18/h3-12H,1-2H3,(H,21,23)(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.955 g/mol  logS: -5.95361  SlogP: 4.3934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719493  Sterimol/B1: 2.3883  Sterimol/B2: 3.15727  Sterimol/B3: 4.77604
  Sterimol/B4: 8.133  Sterimol/L: 17.84 
 
 Surface and Volume Properties
  Accessible surface: 666.411  Positive charged surface: 327.757  Negative charged surface: 338.654  Volume: 376.375
  Hydrophobic surface: 497.197  Hydrophilic surface: 169.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.