MMsINC Database Search


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MMsINC code: MMs01773513

Type: Tautomer
Formula: C₁₇H₁₉NO₄S₂

SMILES:

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

InChI:

InChI=1/C17H19NO4S2/c1-22-15(20)8-3-2-4-9-18-16(21)14(24-17(18)23)11-12-6-5-7-13(19)10-12/h5-7,10-11,19H,2-4,8-9H2,1H3/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4937 kcal/mol

Physical Properties
Molecular Weight: 365.474 g/mol	logS: -4.7714	SlogP: 3.3268	Reactive groups: 1

Topological Properties
Globularity: 0.0317638	Sterimol/B1: 2.83429	Sterimol/B2: 3.10277	Sterimol/B3: 4.59121
Sterimol/B4: 6.71849	Sterimol/L: 21.2816

Surface and Volume Properties
Accessible surface: 635.893	Positive charged surface: 376.767	Negative charged surface: 259.125	Volume: 331.75
Hydrophobic surface: 412.918	Hydrophilic surface: 222.975

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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Parent related molecule:

MMs01773512
IBS-ZINC01768424