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MMsINC code: MMs03174985

Type: Ionized
Formula: C₁₈H₁₅N₂O₃S₂-

SMILES:

S(CC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H16N2O3S2/c19-25(22,23)15-10-8-14(9-11-15)20-18(21)12-24-17-7-3-5-13-4-1-2-6-16(13)17/h1-11H,12H2,(H3,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0536 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -6.53159	SlogP: 3.5422	Reactive groups: 0

Topological Properties
Globularity: 0.0170308	Sterimol/B1: 2.84385	Sterimol/B2: 3.02817	Sterimol/B3: 3.49379
Sterimol/B4: 7.1079	Sterimol/L: 18.8972

Surface and Volume Properties
Accessible surface: 615.202	Positive charged surface: 274.823	Negative charged surface: 330.195	Volume: 328.75
Hydrophobic surface: 439.61	Hydrophilic surface: 175.592

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs03174984
PUBCHEM-ZINC04820733