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ENAMINE-ZINC03245052

 MMsINC code: MMs01327122
Type: Neutral
Formula: C15H20ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2NC(=O)N2CCOCC2)cc1
InChI:   InChI=1/C15H20ClN3O4S/c16-12-3-5-13(6-4-12)24(21,22)19-7-1-2-14(19)17-15(20)18-8-10-23-11-9-18/h3-6,14H,1-2,7-11H2,(H,17,20)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.861 g/mol  logS: -2.66512  SlogP: 1.4924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180995  Sterimol/B1: 3.81192  Sterimol/B2: 4.16501  Sterimol/B3: 5.50205
  Sterimol/B4: 7.13495  Sterimol/L: 12.5766 
 
 Surface and Volume Properties
  Accessible surface: 551.524  Positive charged surface: 337.636  Negative charged surface: 213.888  Volume: 316.875
  Hydrophobic surface: 464.418  Hydrophilic surface: 87.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.