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ENAMINE-ZINC02653586

 MMsINC code: MMs01277097
Type: Neutral
Formula: C20H23ClN4O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C20H23ClN4O4S/c21-18-5-4-16(30(27,28)25-11-13-29-14-12-25)15-17(18)20(26)24-9-7-23(8-10-24)19-3-1-2-6-22-19/h1-6,15H,7-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.947 g/mol  logS: -3.28806  SlogP: 1.7183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877746  Sterimol/B1: 2.36757  Sterimol/B2: 3.03093  Sterimol/B3: 5.68728
  Sterimol/B4: 8.65054  Sterimol/L: 19.3509 
 
 Surface and Volume Properties
  Accessible surface: 681.633  Positive charged surface: 453.9  Negative charged surface: 227.734  Volume: 390.375
  Hydrophobic surface: 568.779  Hydrophilic surface: 112.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.