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MMsINC code: MMs00167158

Type: Ionized
Formula: C₁₇H₁₄ClN₂O₃S₂-

SMILES:

Clc1c2c(sc1C(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1)cccc2

InChI:

InChI=1/C17H15ClN2O3S2/c18-15-13-3-1-2-4-14(13)24-16(15)17(21)20-10-9-11-5-7-12(8-6-11)25(19,22)23/h1-8H,9-10H2,(H3,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3432 kcal/mol

Physical Properties
Molecular Weight: 393.895 g/mol	logS: -5.99902	SlogP: 3.49877	Reactive groups: 0

Topological Properties
Globularity: 0.02876	Sterimol/B1: 3.57103	Sterimol/B2: 3.71579	Sterimol/B3: 4.25029
Sterimol/B4: 5.22162	Sterimol/L: 20.6857

Surface and Volume Properties
Accessible surface: 623.703	Positive charged surface: 265.902	Negative charged surface: 351.957	Volume: 331.25
Hydrophobic surface: 476.953	Hydrophilic surface: 146.75

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:

MMs00167157
ASINEX-ZINC00795379