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ENAMINE-ZINC03566047

 MMsINC code: MMs01511453
Type: Neutral
Formula: C16H16ClN5O3S
SMILES:   Clc1ncc(S(=O)(=O)NNC(=O)c2cc3nc(n(c3cc2)CC)C)cc1
InChI:   InChI=1/C16H16ClN5O3S/c1-3-22-10(2)19-13-8-11(4-6-14(13)22)16(23)20-21-26(24,25)12-5-7-15(17)18-9-12/h4-9,21H,3H2,1-2H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.855 g/mol  logS: -3.97851  SlogP: 2.30272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336904  Sterimol/B1: 2.09676  Sterimol/B2: 4.16974  Sterimol/B3: 4.54068
  Sterimol/B4: 7.24979  Sterimol/L: 16.6368 
 
 Surface and Volume Properties
  Accessible surface: 621.798  Positive charged surface: 301.54  Negative charged surface: 320.258  Volume: 328.875
  Hydrophobic surface: 419.608  Hydrophilic surface: 202.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.