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MMsINC code: MMs02712447

Type: Ionized
Formula: C₁₂H₁₀ClN₄O₂S₂-

SMILES:

Clc1ccc(nc1)NC(=S)Nc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C12H11ClN4O2S2/c13-8-1-6-11(15-7-8)17-12(20)16-9-2-4-10(5-3-9)21(14,18)19/h1-7H,(H4,14,15,16,17,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.113 kcal/mol

Physical Properties
Molecular Weight: 341.823 g/mol	logS: -4.5071	SlogP: 2.5155	Reactive groups: 0

Topological Properties
Globularity: 0.0253233	Sterimol/B1: 3.2626	Sterimol/B2: 3.26814	Sterimol/B3: 3.38113
Sterimol/B4: 4.53482	Sterimol/L: 18.4826

Surface and Volume Properties
Accessible surface: 544.081	Positive charged surface: 221.858	Negative charged surface: 322.224	Volume: 276.625
Hydrophobic surface: 335.165	Hydrophilic surface: 208.916

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

MMs02712446
PUBCHEM-ZINC00610693