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IBS-ZINC06669673

 MMsINC code: MMs01965032
Type: Ionized
Formula: C20H19N2O5S-
SMILES:   s1c2c(CC(OC2)(C)C)c2c1N(Cc1ccccc1)C(=O)N(CC(=O)[O-])C2=O
InChI:   InChI=1/C20H20N2O5S/c1-20(2)8-13-14(11-27-20)28-18-16(13)17(25)21(10-15(23)24)19(26)22(18)9-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.447 g/mol  logS: -4.82253  SlogP: 2.46447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11515  Sterimol/B1: 2.40183  Sterimol/B2: 4.24257  Sterimol/B3: 5.31993
  Sterimol/B4: 9.66846  Sterimol/L: 14.8076 
 
 Surface and Volume Properties
  Accessible surface: 611.491  Positive charged surface: 358.134  Negative charged surface: 253.357  Volume: 355.5
  Hydrophobic surface: 421.258  Hydrophilic surface: 190.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs01965031
IBS-ZINC06669673