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MMsINC code: MMs02480472

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

SCC(NCc1c2c([n+]([O-])c3c1cccc3)cccc2)C(O)=O

InChI:

InChI=1/C17H16N2O3S/c20-17(21)14(10-23)18-9-13-11-5-1-3-7-15(11)19(22)16-8-4-2-6-12(13)16/h1-8,14,18,23H,9-10H2,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.892 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -4.87819	SlogP: 2.3654	Reactive groups: 1

Topological Properties
Globularity: 0.0731478	Sterimol/B1: 2.44456	Sterimol/B2: 3.06819	Sterimol/B3: 3.42162
Sterimol/B4: 9.58013	Sterimol/L: 13.2555

Surface and Volume Properties
Accessible surface: 530.527	Positive charged surface: 292.795	Negative charged surface: 228.852	Volume: 298
Hydrophobic surface: 365.105	Hydrophilic surface: 165.422

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02480473
NCID-ZINC05614369