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MMsINC code: MMs02822298

Type: Ionized
Formula: C₁₅H₁₅ClN₃O₄S₂-

SMILES:

Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)([O-])=[NH])C(C)c1ccccc1

InChI:

InChI=1/C15H15ClN3O4S2/c1-9(10-5-3-2-4-6-10)15-18-12-7-11(16)13(24(17,20)21)8-14(12)25(22,23)19-15/h2-9,15,18-19H,1H3,(H-,17,20,21)/q-1/t9-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.97047 kcal/mol

Physical Properties
Molecular Weight: 400.887 g/mol	logS: -4.06532	SlogP: 2.1452	Reactive groups: 0

Topological Properties
Globularity: 0.0895117	Sterimol/B1: 2.71276	Sterimol/B2: 3.02565	Sterimol/B3: 3.9421
Sterimol/B4: 7.37714	Sterimol/L: 15.0819

Surface and Volume Properties
Accessible surface: 563.464	Positive charged surface: 234.415	Negative charged surface: 329.049	Volume: 321.875
Hydrophobic surface: 347.906	Hydrophilic surface: 215.558

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 2

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:

MMs02822297
PUBCHEM-ZINC01842746