MMsINC Database Search


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MMsINC code: MMs00204944

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₃S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccccc2)CC(=O)Nc2cccnc2)cc1

InChI:

InChI=1/C19H16ClN3O3S/c20-15-8-10-17(11-9-15)23(27(25,26)18-6-2-1-3-7-18)14-19(24)22-16-5-4-12-21-13-16/h1-13H,14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.197 kcal/mol

Physical Properties
Molecular Weight: 401.874 g/mol	logS: -4.59488	SlogP: 3.569	Reactive groups: 0

Topological Properties
Globularity: 0.083584	Sterimol/B1: 3.27971	Sterimol/B2: 3.70685	Sterimol/B3: 4.36597
Sterimol/B4: 10.2242	Sterimol/L: 16.7847

Surface and Volume Properties
Accessible surface: 626.686	Positive charged surface: 334.402	Negative charged surface: 292.284	Volume: 348.625
Hydrophobic surface: 531.88	Hydrophilic surface: 94.806

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.