MMsINC Database Search


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MMsINC code: MMs00257425

Type: Ionized
Formula: C₁₆H₁₆NO₄S₃-

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)/p-1/b13-9-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6707 kcal/mol

Physical Properties
Molecular Weight: 382.505 g/mol	logS: -5.73827	SlogP: 1.768	Reactive groups: 0

Topological Properties
Globularity: 0.103802	Sterimol/B1: 2.15744	Sterimol/B2: 4.1419	Sterimol/B3: 7.13566
Sterimol/B4: 7.22363	Sterimol/L: 15.0217

Surface and Volume Properties
Accessible surface: 616.907	Positive charged surface: 308.635	Negative charged surface: 308.272	Volume: 335
Hydrophobic surface: 379.87	Hydrophilic surface: 237.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00257424
ASINEX-ZINC01786474