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CHEMBRIDGE-ZINC04843166

MMsINC code: MMs00800594

Type: Neutral
Formula: C14H17ClN4OS
SMILES:   Clc1cc(ccc1C)-c1nnc(SCC(=O)N(C)C)n1C
InChI:   InChI=1/C14H17ClN4OS/c1-9-5-6-10(7-11(9)15)13-16-17-14(19(13)4)21-8-12(20)18(2)3/h5-7H,8H2,1-4H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.7404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.836 g/mol  logS: -5.14753  SlogP: 2.98342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110162  Sterimol/B1: 2.42429  Sterimol/B2: 2.62771  Sterimol/B3: 3.52957
  Sterimol/B4: 4.70865  Sterimol/L: 18.5098 
 
 Surface and Volume Properties
  Accessible surface: 571.527  Positive charged surface: 359.539  Negative charged surface: 211.988  Volume: 295.75
  Hydrophobic surface: 464.895  Hydrophilic surface: 106.632
 
 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.