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MMsINC code: MMs01716066

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃S₂

SMILES:

Clc1ccccc1SCC(=O)NCCc1ccc(S(=O)(=O)N)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,(H,19,20)(H2,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.789 kcal/mol

Physical Properties
Molecular Weight: 384.908 g/mol	logS: -5.36912	SlogP: 2.43837	Reactive groups: 0

Topological Properties
Globularity: 0.0255287	Sterimol/B1: 2.5617	Sterimol/B2: 3.59774	Sterimol/B3: 3.65197
Sterimol/B4: 6.53865	Sterimol/L: 21.3172

Surface and Volume Properties
Accessible surface: 637.279	Positive charged surface: 314.321	Negative charged surface: 322.958	Volume: 329.25
Hydrophobic surface: 427.413	Hydrophilic surface: 209.866

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01716067
ENAMINE-ZINC06946314