MMsINC Database Search


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MMsINC code: MMs02689579

Type: Neutral
Formula: C₁₃H₁₂ClN₃O₃S

SMILES:

Clc1cc(Nc2ncccc2S(=O)(=O)NC(=O)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9147 kcal/mol

Physical Properties
Molecular Weight: 325.776 g/mol	logS: -3.22515	SlogP: 2.3034	Reactive groups: 0

Topological Properties
Globularity: 0.196666	Sterimol/B1: 2.14025	Sterimol/B2: 2.75582	Sterimol/B3: 6.1158
Sterimol/B4: 8.41907	Sterimol/L: 12.6187

Surface and Volume Properties
Accessible surface: 512.321	Positive charged surface: 245.476	Negative charged surface: 266.846	Volume: 268.375
Hydrophobic surface: 402.75	Hydrophilic surface: 109.571

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.