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ENAMINE-ZINC03457186

 MMsINC code: MMs01454753
Type: Neutral
Formula: C21H20N2O5S2
SMILES:   s1cccc1CNC(=O)COC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1
InChI:   InChI=1/C21H20N2O5S2/c1-23(17-8-3-2-4-9-17)30(26,27)19-11-5-7-16(13-19)21(25)28-15-20(24)22-14-18-10-6-12-29-18/h2-13H,14-15H2,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=80.3237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.532 g/mol  logS: -5.25117  SlogP: 3.3128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399453  Sterimol/B1: 2.12896  Sterimol/B2: 3.66421  Sterimol/B3: 4.54149
  Sterimol/B4: 7.41596  Sterimol/L: 23.0576 
 
 Surface and Volume Properties
  Accessible surface: 719.716  Positive charged surface: 381.654  Negative charged surface: 338.062  Volume: 392.625
  Hydrophobic surface: 568.943  Hydrophilic surface: 150.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.