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IBS-ZINC02239801

 MMsINC code: MMs01812929
Type: Ionized
Formula: C20H20N3O5S-
SMILES:   S(=O)([O-])(=[NH])c1ccccc1NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)C(C
C)C
InChI:   InChI=1/C20H21N3O5S/c1-3-12(2)23-15-10-6-4-8-13(15)18(24)17(20(23)26)19(25)22-14-9-5-7-11-16(14)29(21,27)28/h4-12H,3H2,1-2H3,(H4,21,22,24,25,26,27,28)/p-1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=57.9364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.462 g/mol  logS: -4.89649  SlogP: 2.7111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114309  Sterimol/B1: 2.4292  Sterimol/B2: 3.42866  Sterimol/B3: 7.07907
  Sterimol/B4: 7.30041  Sterimol/L: 16.4594 
 
 Surface and Volume Properties
  Accessible surface: 618.601  Positive charged surface: 334.949  Negative charged surface: 283.652  Volume: 367.125
  Hydrophobic surface: 439.135  Hydrophilic surface: 179.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01812928
IBS-ZINC02239801