MMsINC Database Search


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MMsINC code: MMs01391386

Type: Neutral
Formula: C₁₇H₁₁NO₄S₂

SMILES:

S1\C(=C\c2cc(O)ccc2)\C(=O)N(c2cc(ccc2)C(O)=O)C1=S

InChI:

InChI=1/C17H11NO4S2/c19-13-6-1-3-10(7-13)8-14-15(20)18(17(23)24-14)12-5-2-4-11(9-12)16(21)22/h1-9,19H,(H,21,22)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6269 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -5.66926	SlogP: 3.4962	Reactive groups: 0

Topological Properties
Globularity: 0.120641	Sterimol/B1: 2.73465	Sterimol/B2: 2.99144	Sterimol/B3: 5.21829
Sterimol/B4: 7.39839	Sterimol/L: 15.5977

Surface and Volume Properties
Accessible surface: 570.648	Positive charged surface: 264.431	Negative charged surface: 306.217	Volume: 300.625
Hydrophobic surface: 290.741	Hydrophilic surface: 279.907

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01391387
ENAMINE-ZINC03353957