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CHEMBRIDGE-ZINC01099691

 MMsINC code: MMs00660364
Type: Neutral
Formula: C17H18Cl2N4OS
SMILES:   Clc1cc(Cl)ccc1-c1nnc(SCC(=O)N2CCCC2)n1CC=C
InChI:   InChI=1/C17H18Cl2N4OS/c1-2-7-23-16(13-6-5-12(18)10-14(13)19)20-21-17(23)25-11-15(24)22-8-3-4-9-22/h2,5-6,10H,1,3-4,7-9,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.33 g/mol  logS: -6.76996  SlogP: 4.4188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041202  Sterimol/B1: 2.097  Sterimol/B2: 3.22253  Sterimol/B3: 4.50877
  Sterimol/B4: 7.96415  Sterimol/L: 19.8882 
 
 Surface and Volume Properties
  Accessible surface: 642.739  Positive charged surface: 333.735  Negative charged surface: 309.004  Volume: 347.5
  Hydrophobic surface: 494.244  Hydrophilic surface: 148.495
 
 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.