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MMsINC code: MMs00680145

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₃S

SMILES:

Clc1cc(NC(=O)CSCc2ccc(Cl)cc2)c(cc1)C(O)=O

InChI:

InChI=1/C16H13Cl2NO3S/c17-11-3-1-10(2-4-11)8-23-9-15(20)19-14-7-12(18)5-6-13(14)16(21)22/h1-7H,8-9H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8518 kcal/mol

Physical Properties
Molecular Weight: 370.256 g/mol	logS: -5.78473	SlogP: 4.8299	Reactive groups: 0

Topological Properties
Globularity: 0.0415548	Sterimol/B1: 2.82392	Sterimol/B2: 4.09817	Sterimol/B3: 4.6136
Sterimol/B4: 6.84531	Sterimol/L: 18.4212

Surface and Volume Properties
Accessible surface: 602.167	Positive charged surface: 275.874	Negative charged surface: 326.293	Volume: 311.5
Hydrophobic surface: 450.059	Hydrophilic surface: 152.108

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

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

MMs00680146
CHEMBRIDGE-ZINC01175033