MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02476426

Type: Neutral
Formula: C₁₃H₁₆ClNO₃S

SMILES:

ClCC(=O)NC(C(SCc1ccccc1)C)C(O)=O

InChI:

InChI=1/C13H16ClNO3S/c1-9(12(13(17)18)15-11(16)7-14)19-8-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3,(H,15,16)(H,17,18)/t9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7609 kcal/mol

Physical Properties
Molecular Weight: 301.794 g/mol	logS: -3.61122	SlogP: 2.3829	Reactive groups: 1

Topological Properties
Globularity: 0.0552348	Sterimol/B1: 1.98517	Sterimol/B2: 3.00558	Sterimol/B3: 3.73709
Sterimol/B4: 6.55636	Sterimol/L: 17.4483

Surface and Volume Properties
Accessible surface: 537.193	Positive charged surface: 287.818	Negative charged surface: 249.374	Volume: 270.875
Hydrophobic surface: 313.451	Hydrophilic surface: 223.742

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

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:

Ions/Tautomers related molecules

MMs02476427
NCID-ZINC05572781