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MMsINC code: MMs03418866

Type: Neutral
Formula: C₁₇H₁₉NO₅S₂

SMILES:

S1\C(=C/c2cc(OCC)c(O)cc2)\C(=O)N(C(CCC)C(O)=O)C1=S

InChI:

InChI=1/C17H19NO5S2/c1-3-5-11(16(21)22)18-15(20)14(25-17(18)24)9-10-6-7-12(19)13(8-10)23-4-2/h6-9,11,19H,3-5H2,1-2H3,(H,21,22)/b14-9+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0699 kcal/mol

Physical Properties
Molecular Weight: 381.473 g/mol	logS: -5.29363	SlogP: 3.2454	Reactive groups: 0

Topological Properties
Globularity: 0.143949	Sterimol/B1: 2.97413	Sterimol/B2: 3.37193	Sterimol/B3: 5.75546
Sterimol/B4: 7.56083	Sterimol/L: 13.7762

Surface and Volume Properties
Accessible surface: 585.925	Positive charged surface: 318.582	Negative charged surface: 267.344	Volume: 336.625
Hydrophobic surface: 297.114	Hydrophilic surface: 288.811

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs03418867
PUBCHEM-ZINC05854533