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ENAMINE-ZINC03459486

 MMsINC code: MMs01456293
Type: Neutral
Formula: C21H23N3O6S2
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)C(=O)C1CC(=O)N(C1)c1cc2OCCOc2cc1
InChI:   InChI=1/C21H23N3O6S2/c25-19-12-15(14-24(19)16-3-4-17-18(13-16)30-10-9-29-17)21(26)22-5-7-23(8-6-22)32(27,28)20-2-1-11-31-20/h1-4,11,13,15H,5-10,12,14H2/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=105.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.562 g/mol  logS: -3.40615  SlogP: 1.4053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369799  Sterimol/B1: 2.53877  Sterimol/B2: 3.38052  Sterimol/B3: 4.42114
  Sterimol/B4: 7.94265  Sterimol/L: 20.914 
 
 Surface and Volume Properties
  Accessible surface: 703.147  Positive charged surface: 435.92  Negative charged surface: 267.227  Volume: 405.625
  Hydrophobic surface: 560.204  Hydrophilic surface: 142.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.