MMsINC Database Search


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MMsINC code: MMs00257416

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5549 kcal/mol

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

Topological Properties
Globularity: 0.0961959	Sterimol/B1: 2.34434	Sterimol/B2: 3.65676	Sterimol/B3: 5.22143
Sterimol/B4: 9.18714	Sterimol/L: 15.0733

Surface and Volume Properties
Accessible surface: 580.454	Positive charged surface: 278.812	Negative charged surface: 301.642	Volume: 311.125
Hydrophobic surface: 300.827	Hydrophilic surface: 279.627

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

MMs00257417
ASINEX-ZINC01786460