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MMsINC code: MMs01716067

Type: Ionized
Formula: C₁₆H₁₆ClN₂O₃S₂-

SMILES:

Clc1ccccc1SCC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C16H17ClN2O3S2/c17-14-3-1-2-4-15(14)23-11-16(20)19-10-9-12-5-7-13(8-6-12)24(18,21)22/h1-8H,9-11H2,(H3,18,19,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8865 kcal/mol

Physical Properties
Molecular Weight: 383.9 g/mol	logS: -5.39351	SlogP: 2.76257	Reactive groups: 0

Topological Properties
Globularity: 0.0193021	Sterimol/B1: 2.53608	Sterimol/B2: 3.15431	Sterimol/B3: 3.3306
Sterimol/B4: 6.43708	Sterimol/L: 20.7921

Surface and Volume Properties
Accessible surface: 629.121	Positive charged surface: 285.743	Negative charged surface: 343.378	Volume: 328.625
Hydrophobic surface: 445.408	Hydrophilic surface: 183.713

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs01716066
ENAMINE-ZINC06946314