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MMsINC code: MMs02046657

Type: Neutral
Formula: C₁₇H₁₃NO₄S₂

SMILES:

S1\C(=C\c2oc(cc2)C)\C(=O)N(C(C(O)=O)c2ccccc2)C1=S

InChI:

InChI=1/C17H13NO4S2/c1-10-7-8-12(22-10)9-13-15(19)18(17(23)24-13)14(16(20)21)11-5-3-2-4-6-11/h2-9,14H,1H3,(H,20,21)/b13-9+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0789 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -6.06665	SlogP: 3.71062	Reactive groups: 0

Topological Properties
Globularity: 0.239908	Sterimol/B1: 2.14215	Sterimol/B2: 3.69494	Sterimol/B3: 5.39621
Sterimol/B4: 8.40421	Sterimol/L: 13.7068

Surface and Volume Properties
Accessible surface: 559.351	Positive charged surface: 260.755	Negative charged surface: 298.596	Volume: 309.625
Hydrophobic surface: 373.33	Hydrophilic surface: 186.021

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02046658
IFLAB-ZINC04356939