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ENAMINE-ZINC03194462

 MMsINC code: MMs01302451
Type: Neutral
Formula: C19H18ClN3O3S2
SMILES:   Clc1cc2c(nsc2C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChI:   InChI=1/C19H18ClN3O3S2/c20-13-4-9-17-16(12-13)18(27-22-17)19(24)21-14-5-7-15(8-6-14)28(25,26)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.956 g/mol  logS: -5.45792  SlogP: 4.3766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038123  Sterimol/B1: 3.98475  Sterimol/B2: 4.03695  Sterimol/B3: 4.87396
  Sterimol/B4: 4.88382  Sterimol/L: 19.8989 
 
 Surface and Volume Properties
  Accessible surface: 653.887  Positive charged surface: 361.105  Negative charged surface: 287.605  Volume: 367.25
  Hydrophobic surface: 540.43  Hydrophilic surface: 113.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.