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MMsINC code: MMs02480473

Type: Ionized
Formula: C₁₇H₁₅N₂O₃S-

SMILES:

[S-]CC([NH2+]Cc1c2c([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)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4597 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -5.24805	SlogP: -0.3784	Reactive groups: 0

Topological Properties
Globularity: 0.0636865	Sterimol/B1: 2.6128	Sterimol/B2: 2.93992	Sterimol/B3: 3.82412
Sterimol/B4: 9.84086	Sterimol/L: 13.099

Surface and Volume Properties
Accessible surface: 523.112	Positive charged surface: 239.682	Negative charged surface: 274.321	Volume: 298.125
Hydrophobic surface: 357.39	Hydrophilic surface: 165.722

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 1
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:

MMs02480472
NCID-ZINC05614369