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ENAMINE-ZINC02634587

 MMsINC code: MMs01264653
Type: Neutral
Formula: C17H17ClN4O6S2
SMILES:   Clc1cc(cc([N+](=O)[O-])c1)C(=O)NCC(=O)N1CCN(S(=O)(=O)c2sccc2
)CC1
InChI:   InChI=1/C17H17ClN4O6S2/c18-13-8-12(9-14(10-13)22(25)26)17(24)19-11-15(23)20-3-5-21(6-4-20)30(27,28)16-2-1-7-29-16/h1-2,7-10H,3-6,11H2,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.93 g/mol  logS: -4.94386  SlogP: 1.5726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05566  Sterimol/B1: 2.61099  Sterimol/B2: 3.21741  Sterimol/B3: 5.52094
  Sterimol/B4: 6.72405  Sterimol/L: 20.7884 
 
 Surface and Volume Properties
  Accessible surface: 689.124  Positive charged surface: 299.536  Negative charged surface: 389.588  Volume: 377.375
  Hydrophobic surface: 474.552  Hydrophilic surface: 214.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.