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MMsINC code: MMs00893258

Type: Ionized
Formula: C₁₈H₁₅N₂O₄S-

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1c2ncccc2ccc1

InChI:

InChI=1/C18H16N2O4S/c21-18(22)15(12-13-6-2-1-3-7-13)20-25(23,24)16-10-4-8-14-9-5-11-19-17(14)16/h1-11,15,20H,12H2,(H,21,22)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4492 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -3.89706	SlogP: 0.87427	Reactive groups: 0

Topological Properties
Globularity: 0.114203	Sterimol/B1: 2.56164	Sterimol/B2: 4.84583	Sterimol/B3: 5.11379
Sterimol/B4: 5.59747	Sterimol/L: 14.9212

Surface and Volume Properties
Accessible surface: 547.469	Positive charged surface: 275.617	Negative charged surface: 269.362	Volume: 313.875
Hydrophobic surface: 422.508	Hydrophilic surface: 124.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00893257
CHEMDIV-ZINC02929011