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MMsINC code: MMs01774809

Type: Neutral
Formula: C₁₆H₁₇NO₄S₃

SMILES:

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

InChI:

InChI=1/C16H17NO4S3/c1-21-12-6-4-3-5-10(12)9-13-14(18)17(16(22)24-13)11(15(19)20)7-8-23-2/h3-6,9,11H,7-8H2,1-2H3,(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)=99.985 kcal/mol

Physical Properties
Molecular Weight: 383.513 g/mol	logS: -5.47782	SlogP: 3.1027	Reactive groups: 0

Topological Properties
Globularity: 0.152244	Sterimol/B1: 4.46229	Sterimol/B2: 4.77594	Sterimol/B3: 5.0201
Sterimol/B4: 6.73633	Sterimol/L: 13.6834

Surface and Volume Properties
Accessible surface: 608.512	Positive charged surface: 326.678	Negative charged surface: 281.834	Volume: 333.125
Hydrophobic surface: 378.979	Hydrophilic surface: 229.533

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

MMs01774810
IBS-ZINC01786473