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ENAMINE-ZINC03472621

 MMsINC code: MMs01461939
Type: Neutral
Formula: C16H20ClN5O2S
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)N2CC(OC(C2)C)C)n1N
InChI:   InChI=1/C16H20ClN5O2S/c1-10-7-21(8-11(2)24-10)14(23)9-25-16-20-19-15(22(16)18)12-4-3-5-13(17)6-12/h3-6,10-11H,7-9,18H2,1-2H3/t10-,11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.888 g/mol  logS: -6.01888  SlogP: 2.0402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152981  Sterimol/B1: 2.60865  Sterimol/B2: 3.08508  Sterimol/B3: 3.6214
  Sterimol/B4: 6.09755  Sterimol/L: 19.7797 
 
 Surface and Volume Properties
  Accessible surface: 635.145  Positive charged surface: 356.671  Negative charged surface: 278.474  Volume: 343.125
  Hydrophobic surface: 427.211  Hydrophilic surface: 207.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.