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ENAMINE-ZINC03249206

 MMsINC code: MMs01329612
Type: Neutral
Formula: C17H18ClN3O4S2
SMILES:   Clc1ccc(S(=O)(=O)N(CC(=O)Nc2sc3c(CCC3)c2C(=O)N)C)cc1
InChI:   InChI=1/C17H18ClN3O4S2/c1-21(27(24,25)11-7-5-10(18)6-8-11)9-14(22)20-17-15(16(19)23)12-3-2-4-13(12)26-17/h5-8H,2-4,9H2,1H3,(H2,19,23)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.933 g/mol  logS: -4.81988  SlogP: 2.24824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043707  Sterimol/B1: 2.40087  Sterimol/B2: 2.48389  Sterimol/B3: 5.1152
  Sterimol/B4: 7.58218  Sterimol/L: 19.7479 
 
 Surface and Volume Properties
  Accessible surface: 653.949  Positive charged surface: 368.013  Negative charged surface: 285.936  Volume: 355.5
  Hydrophobic surface: 474.443  Hydrophilic surface: 179.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.