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ENAMINE-ZINC02625897

 MMsINC code: MMs01258684
Type: Neutral
Formula: C17H25ClN4O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)CC(=O)NC(=O)NC(C)(C)C)cc1
InChI:   InChI=1/C17H25ClN4O4S/c1-17(2,3)20-16(24)19-15(23)12-21-8-10-22(11-9-21)27(25,26)14-6-4-13(18)5-7-14/h4-7H,8-12H2,1-3H3,(H2,19,20,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.93 g/mol  logS: -3.46219  SlogP: 1.2706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437984  Sterimol/B1: 2.35497  Sterimol/B2: 3.70731  Sterimol/B3: 5.81225
  Sterimol/B4: 5.82564  Sterimol/L: 20.6538 
 
 Surface and Volume Properties
  Accessible surface: 669.665  Positive charged surface: 408.599  Negative charged surface: 261.065  Volume: 369
  Hydrophobic surface: 485.167  Hydrophilic surface: 184.498
 
 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


MMs01258685
ENAMINE-ZINC02625897