MMsINC Database Search


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MMsINC code: MMs00958989

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₄S

SMILES:

Clc1cc(NS(=O)(=O)c2cc3NC(=O)C(=O)Nc3cc2)ccc1C

InChI:

InChI=1/C15H12ClN3O4S/c1-8-2-3-9(6-11(8)16)19-24(22,23)10-4-5-12-13(7-10)18-15(21)14(20)17-12/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)=64.9381 kcal/mol

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

Topological Properties
Globularity: 0.156358	Sterimol/B1: 2.39264	Sterimol/B2: 3.59782	Sterimol/B3: 4.63339
Sterimol/B4: 7.80706	Sterimol/L: 14.7126

Surface and Volume Properties
Accessible surface: 541.749	Positive charged surface: 253.304	Negative charged surface: 288.446	Volume: 292
Hydrophobic surface: 309.14	Hydrophilic surface: 232.609

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.