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MMsINC code: MMs00257405

Type: Neutral
Formula: C₁₆H₁₇NO₄S₂

SMILES:

S1\C(=C\c2ccccc2OC)\C(=O)N(C(CCC)C(O)=O)C1=S

InChI:

InChI=1/C16H17NO4S2/c1-3-6-11(15(19)20)17-14(18)13(23-16(17)22)9-10-7-4-5-8-12(10)21-2/h4-5,7-9,11H,3,6H2,1-2H3,(H,19,20)/b13-9-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.739 kcal/mol

Physical Properties
Molecular Weight: 351.447 g/mol	logS: -5.32837	SlogP: 3.1497	Reactive groups: 0

Topological Properties
Globularity: 0.103461	Sterimol/B1: 2.38183	Sterimol/B2: 2.53399	Sterimol/B3: 6.25764
Sterimol/B4: 6.58342	Sterimol/L: 14.8039

Surface and Volume Properties
Accessible surface: 570.95	Positive charged surface: 325.186	Negative charged surface: 245.763	Volume: 308.875
Hydrophobic surface: 356.263	Hydrophilic surface: 214.687

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

MMs00257406
ASINEX-ZINC01786442