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ENAMINE-ZINC03180522

 MMsINC code: MMs01297479
Type: Neutral
Formula: C21H29N3O4S2
SMILES:   s1cccc1C(N1CCOCC1)CNC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1
InChI:   InChI=1/C21H29N3O4S2/c1-3-24(4-2)30(26,27)18-9-7-17(8-10-18)21(25)22-16-19(20-6-5-15-29-20)23-11-13-28-14-12-23/h5-10,15,19H,3-4,11-14,16H2,1-2H3,(H,22,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.612 g/mol  logS: -3.86293  SlogP: 2.6774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796835  Sterimol/B1: 2.45822  Sterimol/B2: 4.55627  Sterimol/B3: 4.82251
  Sterimol/B4: 6.75833  Sterimol/L: 20.078 
 
 Surface and Volume Properties
  Accessible surface: 709.101  Positive charged surface: 450.826  Negative charged surface: 258.275  Volume: 417
  Hydrophobic surface: 565.802  Hydrophilic surface: 143.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01297480
ENAMINE-ZINC03180522