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MMsINC code: MMs00261914

Type: Neutral
Formula: C₁₅H₁₅NO₄S₂

SMILES:

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

InChI:

InChI=1/C15H15NO4S2/c1-3-11(14(18)19)16-13(17)12(22-15(16)21)8-9-4-6-10(20-2)7-5-9/h4-8,11H,3H2,1-2H3,(H,18,19)/b12-8-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.847 kcal/mol

Physical Properties
Molecular Weight: 337.42 g/mol	logS: -4.81315	SlogP: 2.7596	Reactive groups: 0

Topological Properties
Globularity: 0.0771986	Sterimol/B1: 2.0912	Sterimol/B2: 3.87411	Sterimol/B3: 5.37938
Sterimol/B4: 6.37112	Sterimol/L: 16.4479

Surface and Volume Properties
Accessible surface: 541.112	Positive charged surface: 293.44	Negative charged surface: 247.672	Volume: 291.5
Hydrophobic surface: 320.979	Hydrophilic surface: 220.133

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00261915
ASINEX-ZINC02059776