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MMsINC code: MMs02476424

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1943 kcal/mol

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

Topological Properties
Globularity: 0.149856	Sterimol/B1: 2.08203	Sterimol/B2: 4.50789	Sterimol/B3: 4.79769
Sterimol/B4: 6.15363	Sterimol/L: 15.6784

Surface and Volume Properties
Accessible surface: 536.528	Positive charged surface: 281.703	Negative charged surface: 254.824	Volume: 271.25
Hydrophobic surface: 314.402	Hydrophilic surface: 222.126

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

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Ions/Tautomers related molecules

MMs02476425
NCID-ZINC05572780