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MMsINC code: MMs03834572

Type: Neutral
Formula: C₁₆H₁₄N₂O₄S₃

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(S(=O)(=O)N)cc2)\C(=O)N(CC)C1=S

InChI:

InChI=1/C16H14N2O4S3/c1-2-18-15(19)14(24-16(18)23)9-11-5-8-13(22-11)10-3-6-12(7-4-10)25(17,20)21/h3-9H,2H2,1H3,(H2,17,20,21)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5321 kcal/mol

Physical Properties
Molecular Weight: 394.496 g/mol	logS: -6.93852	SlogP: 2.8151	Reactive groups: 0

Topological Properties
Globularity: 0.0227675	Sterimol/B1: 2.23857	Sterimol/B2: 4.00363	Sterimol/B3: 4.14392
Sterimol/B4: 7.33511	Sterimol/L: 18.1244

Surface and Volume Properties
Accessible surface: 606.145	Positive charged surface: 284.19	Negative charged surface: 321.955	Volume: 327.375
Hydrophobic surface: 324.854	Hydrophilic surface: 281.291

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03834573
PUBCHEM-ZINC06654820