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MMsINC code: MMs01825468

Type: Neutral
Formula: C₁₅H₁₂N₂O₄S₃

SMILES:

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

InChI:

InChI=1/C15H12N2O4S3/c1-17-14(18)13(23-15(17)22)8-10-4-7-12(21-10)9-2-5-11(6-3-9)24(16,19)20/h2-8H,1H3,(H2,16,19,20)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6036 kcal/mol

Physical Properties
Molecular Weight: 380.469 g/mol	logS: -6.61131	SlogP: 2.425	Reactive groups: 0

Topological Properties
Globularity: 0.0158454	Sterimol/B1: 2.92127	Sterimol/B2: 3.10218	Sterimol/B3: 4.35043
Sterimol/B4: 7.36116	Sterimol/L: 17.1791

Surface and Volume Properties
Accessible surface: 582.851	Positive charged surface: 276.703	Negative charged surface: 306.147	Volume: 309.625
Hydrophobic surface: 313.449	Hydrophilic surface: 269.402

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

MMs01825469
IBS-ZINC02292812