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PUBCHEM-ZINC04172781

 MMsINC code: MMs03096053
Type: Neutral
Formula: C18H19Cl2N3O2S
SMILES:   Clc1ccc(cc1)-c1nc2SC=C(n2c1)CCN(C(=O)CCl)CCOC
InChI:   InChI=1/C18H19Cl2N3O2S/c1-25-9-8-22(17(24)10-19)7-6-15-12-26-18-21-16(11-23(15)18)13-2-4-14(20)5-3-13/h2-5,11-12H,6-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.341 g/mol  logS: -5.38339  SlogP: 4.2115  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0667238  Sterimol/B1: 2.37593  Sterimol/B2: 4.32728  Sterimol/B3: 5.77765
  Sterimol/B4: 8.0335  Sterimol/L: 17.9844 
 
 Surface and Volume Properties
  Accessible surface: 659.067  Positive charged surface: 335.701  Negative charged surface: 323.366  Volume: 364.375
  Hydrophobic surface: 530.548  Hydrophilic surface: 128.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.