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MMsINC code: MMs02733776

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO₃S

SMILES:

Clc1ccccc1C1SCC(N1C(=O)c1cc(Cl)ccc1)C(O)=O

InChI:

InChI=1/C17H13Cl2NO3S/c18-11-5-3-4-10(8-11)15(21)20-14(17(22)23)9-24-16(20)12-6-1-2-7-13(12)19/h1-8,14,16H,9H2,(H,22,23)/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.703 kcal/mol

Physical Properties
Molecular Weight: 382.267 g/mol	logS: -5.67879	SlogP: 4.4299	Reactive groups: 0

Topological Properties
Globularity: 0.222618	Sterimol/B1: 2.51958	Sterimol/B2: 3.39271	Sterimol/B3: 6.36345
Sterimol/B4: 6.79838	Sterimol/L: 12.123

Surface and Volume Properties
Accessible surface: 509.436	Positive charged surface: 236.82	Negative charged surface: 272.616	Volume: 308.875
Hydrophobic surface: 376.944	Hydrophilic surface: 132.492

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02733777
PUBCHEM-ZINC00729451