MMsINC Database Search


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MMsINC code: MMs00958984

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₄S

SMILES:

Clc1cc(NS(=O)(=O)c2cc3NC(=O)C(=O)Nc3cc2)c(cc1)C

InChI:

InChI=1/C15H12ClN3O4S/c1-8-2-3-9(16)6-12(8)19-24(22,23)10-4-5-11-13(7-10)18-15(21)14(20)17-11/h2-7,19H,1H3,(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5311 kcal/mol

Physical Properties
Molecular Weight: 365.797 g/mol	logS: -4.4945	SlogP: 2.33982	Reactive groups: 0

Topological Properties
Globularity: 0.23306	Sterimol/B1: 2.52874	Sterimol/B2: 3.86841	Sterimol/B3: 6.55447
Sterimol/B4: 6.76561	Sterimol/L: 13.0891

Surface and Volume Properties
Accessible surface: 529.241	Positive charged surface: 233.349	Negative charged surface: 295.892	Volume: 292.75
Hydrophobic surface: 310.684	Hydrophilic surface: 218.557

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.