MMsINC Database Search


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MMsINC code: MMs00958675

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)NCc2onc(n2)-c2ccccc2)cc1

InChI:

InChI=1/C15H12ClN3O3S/c16-12-6-8-13(9-7-12)23(20,21)17-10-14-18-15(19-22-14)11-4-2-1-3-5-11/h1-9,17H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9047 kcal/mol

Physical Properties
Molecular Weight: 349.798 g/mol	logS: -5.5239	SlogP: 3.1349	Reactive groups: 0

Topological Properties
Globularity: 0.0561631	Sterimol/B1: 3.80852	Sterimol/B2: 4.04033	Sterimol/B3: 4.16822
Sterimol/B4: 5.99417	Sterimol/L: 17.1143

Surface and Volume Properties
Accessible surface: 576.093	Positive charged surface: 244.458	Negative charged surface: 331.634	Volume: 290.75
Hydrophobic surface: 435.037	Hydrophilic surface: 141.056

Pharmacophoric Properties
Hydrogen bond donors: 1	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.