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MMsINC code: MMs00226559

Type: Neutral
Formula: C₂₀H₁₇NO₄S₂

SMILES:

S1\C(=C/c2cc(OCc3ccccc3)ccc2)\C(=O)N(CCC(O)=O)C1=S

InChI:

InChI=1/C20H17NO4S2/c22-18(23)9-10-21-19(24)17(27-20(21)26)12-15-7-4-8-16(11-15)25-13-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,22,23)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7017 kcal/mol

Physical Properties
Molecular Weight: 399.491 g/mol	logS: -5.93399	SlogP: 4.2079	Reactive groups: 0

Topological Properties
Globularity: 0.0476214	Sterimol/B1: 2.45259	Sterimol/B2: 3.63618	Sterimol/B3: 4.35604
Sterimol/B4: 9.61727	Sterimol/L: 17.967

Surface and Volume Properties
Accessible surface: 663.452	Positive charged surface: 328.875	Negative charged surface: 334.577	Volume: 357.625
Hydrophobic surface: 428.767	Hydrophilic surface: 234.685

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules

MMs00226560
ASINEX-ZINC00967017