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MMsINC code: MMs02312706

Type: Ionized
Formula: C₁₈H₁₇N₂O₄S-

SMILES:

S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C18H18N2O4S/c21-18(22)17(10-14-11-19-16-9-5-4-8-15(14)16)20-25(23,24)12-13-6-2-1-3-7-13/h1-9,11,17,19-20H,10,12H2,(H,21,22)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6415 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -3.54246	SlogP: 1.21487	Reactive groups: 0

Topological Properties
Globularity: 0.15154	Sterimol/B1: 3.51131	Sterimol/B2: 3.53182	Sterimol/B3: 4.81437
Sterimol/B4: 7.46249	Sterimol/L: 15.1331

Surface and Volume Properties
Accessible surface: 574.305	Positive charged surface: 294.257	Negative charged surface: 277.208	Volume: 323.375
Hydrophobic surface: 403.3	Hydrophilic surface: 171.005

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02312705
NCID-ZINC01677749