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MMsINC code: MMs01893825

Type: Neutral
Formula: C₁₅H₁₅NO₄S₃

SMILES:

S1\C(=C/c2ccc(O)cc2)\C(=O)N(C(CCSC)C(O)=O)C1=S

InChI:

InChI=1/C15H15NO4S3/c1-22-7-6-11(14(19)20)16-13(18)12(23-15(16)21)8-9-2-4-10(17)5-3-9/h2-5,8,11,17H,6-7H2,1H3,(H,19,20)/b12-8+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7972 kcal/mol

Physical Properties
Molecular Weight: 369.486 g/mol	logS: -5.06549	SlogP: 2.7997	Reactive groups: 0

Topological Properties
Globularity: 0.1575	Sterimol/B1: 2.28298	Sterimol/B2: 4.12157	Sterimol/B3: 4.81648
Sterimol/B4: 9.11331	Sterimol/L: 13.528

Surface and Volume Properties
Accessible surface: 576.364	Positive charged surface: 275.145	Negative charged surface: 301.219	Volume: 313.375
Hydrophobic surface: 295.734	Hydrophilic surface: 280.63

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01893826
IBS-ZINC04792808