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MMsINC code: MMs01058148

Type: Neutral
Formula: C₁₄H₁₄ClNO₂S

SMILES:

Clc1cc(ccc1NCc1sc(cc1C)C(O)=O)C

InChI:

InChI=1/C14H14ClNO2S/c1-8-3-4-11(10(15)5-8)16-7-13-9(2)6-12(19-13)14(17)18/h3-6,16H,7H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0461 kcal/mol

Physical Properties
Molecular Weight: 295.79 g/mol	logS: -4.24691	SlogP: 4.59504	Reactive groups: 0

Topological Properties
Globularity: 0.0699213	Sterimol/B1: 3.29091	Sterimol/B2: 3.88831	Sterimol/B3: 4.72737
Sterimol/B4: 4.80124	Sterimol/L: 16.2651

Surface and Volume Properties
Accessible surface: 523.452	Positive charged surface: 250.035	Negative charged surface: 273.418	Volume: 266.75
Hydrophobic surface: 410.863	Hydrophilic surface: 112.589

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

MMs01058149
CHEMDIV-ZINC06895941