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MMsINC code: MMs01082600

Type: Ionized
Formula: C₂₀H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)[O-])c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C20H18N2O5S/c1-28(26,27)22(18-12-6-8-14-7-2-3-9-15(14)18)13-19(23)21-17-11-5-4-10-16(17)20(24)25/h2-12H,13H2,1H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3542 kcal/mol

Physical Properties
Molecular Weight: 397.431 g/mol	logS: -5.4026	SlogP: 1.608	Reactive groups: 0

Topological Properties
Globularity: 0.219375	Sterimol/B1: 2.34188	Sterimol/B2: 3.76607	Sterimol/B3: 6.43351
Sterimol/B4: 8.24097	Sterimol/L: 15.7273

Surface and Volume Properties
Accessible surface: 610.277	Positive charged surface: 291.43	Negative charged surface: 310.68	Volume: 351.625
Hydrophobic surface: 455.62	Hydrophilic surface: 154.657

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01082599
CHEMSTAR-ZINC02982576