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CHEMBLOCK-ZINC01097813

 MMsINC code: MMs00516316
Type: Ionized
Formula: C19H19N2O6S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCN1C(O)(c2c(cccc2)C1=O)CC(OC)=O
InChI:   InChI=1/C19H19N2O6S/c1-27-17(22)12-19(24)16-5-3-2-4-15(16)18(23)21(19)11-10-13-6-8-14(9-7-13)28(20,25)26/h2-9,24H,10-12H2,1H3,(H-,20,25,26)/q-1/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=40.8285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.435 g/mol  logS: -3.7713  SlogP: 1.37637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0796507  Sterimol/B1: 2.13788  Sterimol/B2: 2.15903  Sterimol/B3: 5.68005
  Sterimol/B4: 7.81103  Sterimol/L: 18.0743 
 
 Surface and Volume Properties
  Accessible surface: 621.232  Positive charged surface: 332.661  Negative charged surface: 288.57  Volume: 354.25
  Hydrophobic surface: 425.67  Hydrophilic surface: 195.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs00516315
CHEMBLOCK-ZINC01097813