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MMsINC code: MMs01725574

Type: Ionized
Formula: C₁₅H₁₃ClN₃O₄S₃-

SMILES:

Clc1cc2N=C(NS(=O)(=O)c2cc1S(=O)([O-])=[NH])CSCc1ccccc1

InChI:

InChI=1/C15H13ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2-,17,18,19,20,21)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9716 kcal/mol

Physical Properties
Molecular Weight: 430.937 g/mol	logS: -5.82826	SlogP: 2.8333	Reactive groups: 0

Topological Properties
Globularity: 0.0544201	Sterimol/B1: 3.1699	Sterimol/B2: 3.47841	Sterimol/B3: 4.14185
Sterimol/B4: 7.30954	Sterimol/L: 16.7125

Surface and Volume Properties
Accessible surface: 616.477	Positive charged surface: 240.377	Negative charged surface: 376.101	Volume: 333.5
Hydrophobic surface: 370.8	Hydrophilic surface: 245.677

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

search links for this molecule:

Parent related molecule:

MMs01725573
FDA-ZINC01530899