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ENAMINE-ZINC03260906

 MMsINC code: MMs01336701
Type: Neutral
Formula: C18H18Cl2N6OS
SMILES:   Clc1cc(Cl)cnc1NC(=O)CSc1nnnn1-c1ccc(cc1)CCCC
InChI:   InChI=1/C18H18Cl2N6OS/c1-2-3-4-12-5-7-14(8-6-12)26-18(23-24-25-26)28-11-16(27)22-17-15(20)9-13(19)10-21-17/h5-10H,2-4,11H2,1H3,(H,21,22,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.355 g/mol  logS: -7.21418  SlogP: 4.43747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019284  Sterimol/B1: 2.43061  Sterimol/B2: 4.38178  Sterimol/B3: 4.40155
  Sterimol/B4: 8.37396  Sterimol/L: 21.2318 
 
 Surface and Volume Properties
  Accessible surface: 710.915  Positive charged surface: 343.083  Negative charged surface: 334.265  Volume: 376
  Hydrophobic surface: 564.934  Hydrophilic surface: 145.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.