MMsINC Database Search


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MMsINC code: MMs02521259

Type: Neutral
Formula: C₁₃H₁₂ClN₃O₃S

SMILES:

Clc1ccc(nc1)NC(=O)NS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C13H12ClN3O3S/c1-9-2-5-11(6-3-9)21(19,20)17-13(18)16-12-7-4-10(14)8-15-12/h2-8H,1H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.65312 kcal/mol

Physical Properties
Molecular Weight: 325.776 g/mol	logS: -3.73647	SlogP: 2.55382	Reactive groups: 0

Topological Properties
Globularity: 0.0957	Sterimol/B1: 2.62162	Sterimol/B2: 2.90744	Sterimol/B3: 4.78205
Sterimol/B4: 7.78101	Sterimol/L: 14.7066

Surface and Volume Properties
Accessible surface: 527.864	Positive charged surface: 265.006	Negative charged surface: 262.858	Volume: 269.25
Hydrophobic surface: 394.079	Hydrophilic surface: 133.785

Pharmacophoric Properties
Hydrogen bond donors: 2	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.