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SIAL-ZINC02390983

 MMsINC code: MMs03914276
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-/m0/s1

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Potential Energy
Epot(MMFF94)=177.698 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: 0.1108  Sterimol/B1: 2.28651  Sterimol/B2: 3.96549  Sterimol/B3: 5.63647
  Sterimol/B4: 8.83792  Sterimol/L: 17.7713 
 
 Surface and Volume Properties
  Accessible surface: 649.909  Positive charged surface: 399.676  Negative charged surface: 242.603  Volume: 371.375
  Hydrophobic surface: 448.752  Hydrophilic surface: 201.157
 
 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.