MMsINC Database Search


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MMsINC code: MMs02593919

Type: Neutral
Formula: C₁₇H₁₉NO₄S₂

SMILES:

S1\C(=C\c2ccc(OCC)cc2)\C(=O)N(C(CCC)C(O)=O)C1=S

InChI:

InChI=1/C17H19NO4S2/c1-3-5-13(16(20)21)18-15(19)14(24-17(18)23)10-11-6-8-12(9-7-11)22-4-2/h6-10,13H,3-5H2,1-2H3,(H,20,21)/b14-10-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0814 kcal/mol

Physical Properties
Molecular Weight: 365.474 g/mol	logS: -5.65558	SlogP: 3.5398	Reactive groups: 0

Topological Properties
Globularity: 0.0732542	Sterimol/B1: 2.32242	Sterimol/B2: 2.88946	Sterimol/B3: 5.91027
Sterimol/B4: 6.252	Sterimol/L: 17.7349

Surface and Volume Properties
Accessible surface: 607.234	Positive charged surface: 337.023	Negative charged surface: 270.211	Volume: 327.25
Hydrophobic surface: 363.878	Hydrophilic surface: 243.356

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

MMs02593920
OTAVA-ZINC05373630