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SIAL-ZINC04517186

 MMsINC code: MMs03916308
Type: Neutral
Formula: C21H22N2O5S
SMILES:   S(Oc1ccc(cc1)CC(N)C(O)=O)(=O)(=O)c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C21H22N2O5S/c1-23(2)19-7-3-6-17-16(19)5-4-8-20(17)29(26,27)28-15-11-9-14(10-12-15)13-18(22)21(24)25/h3-12,18H,13,22H2,1-2H3,(H,24,25)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=178.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -5.00973  SlogP: 2.62787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100183  Sterimol/B1: 2.62735  Sterimol/B2: 3.87623  Sterimol/B3: 5.72734
  Sterimol/B4: 8.7411  Sterimol/L: 17.7525 
 
 Surface and Volume Properties
  Accessible surface: 643.187  Positive charged surface: 388.899  Negative charged surface: 246.657  Volume: 370.375
  Hydrophobic surface: 445.338  Hydrophilic surface: 197.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.