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MMsINC code: MMs01245448

Type: Neutral
Formula: C₁₈H₁₇ClO₃S

SMILES:

Clc1ccc(cc1)C(SCC(O)=O)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C18H17ClO3S/c1-12-2-4-13(5-3-12)16(20)10-17(23-11-18(21)22)14-6-8-15(19)9-7-14/h2-9,17H,10-11H2,1H3,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2484 kcal/mol

Physical Properties
Molecular Weight: 348.85 g/mol	logS: -5.53554	SlogP: 4.87582	Reactive groups: 0

Topological Properties
Globularity: 0.112428	Sterimol/B1: 3.72566	Sterimol/B2: 3.98101	Sterimol/B3: 5.93134
Sterimol/B4: 8.54905	Sterimol/L: 14.8184

Surface and Volume Properties
Accessible surface: 596.396	Positive charged surface: 301.128	Negative charged surface: 295.268	Volume: 317.125
Hydrophobic surface: 454.112	Hydrophilic surface: 142.284

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01245449
ENAMINE-ZINC01896374