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ENAMINE-ZINC03302898

 MMsINC code: MMs01359540
Type: Neutral
Formula: C16H22ClN5O3S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)N(CCOC)CCOC)n1N
InChI:   InChI=1/C16H22ClN5O3S/c1-24-9-7-21(8-10-25-2)14(23)11-26-16-20-19-15(22(16)18)12-3-5-13(17)6-4-12/h3-6H,7-11,18H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.903 g/mol  logS: -5.35826  SlogP: 1.5258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440927  Sterimol/B1: 2.32288  Sterimol/B2: 2.5581  Sterimol/B3: 4.25033
  Sterimol/B4: 9.80713  Sterimol/L: 19.6857 
 
 Surface and Volume Properties
  Accessible surface: 676.007  Positive charged surface: 448.905  Negative charged surface: 227.101  Volume: 360
  Hydrophobic surface: 530.249  Hydrophilic surface: 145.758
 
 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.