MMsINC Database Search


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MMsINC code: MMs00164744

Type: Neutral
Formula: C₁₉H₁₇ClN₄O₃S

SMILES:

Clc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nc(nc(c2)C)C)cc1

InChI:

InChI=1/C19H17ClN4O3S/c1-12-11-18(22-13(2)21-12)24-28(26,27)15-9-7-14(8-10-15)23-19(25)16-5-3-4-6-17(16)20/h3-11H,1-2H3,(H,23,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.985 kcal/mol

Physical Properties
Molecular Weight: 416.889 g/mol	logS: -5.2708	SlogP: 3.79994	Reactive groups: 0

Topological Properties
Globularity: 0.0778813	Sterimol/B1: 2.29765	Sterimol/B2: 2.95687	Sterimol/B3: 6.36942
Sterimol/B4: 7.64137	Sterimol/L: 18.1188

Surface and Volume Properties
Accessible surface: 645.536	Positive charged surface: 323.355	Negative charged surface: 322.181	Volume: 357.875
Hydrophobic surface: 506.44	Hydrophilic surface: 139.096

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.