MMsINC Database Search


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MMsINC code: MMs02741334

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₃S

SMILES:

Clc1ccccc1N(S(=O)(=O)c1ccccc1)CC(=O)Nc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.917 kcal/mol

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

Topological Properties
Globularity: 0.0898982	Sterimol/B1: 3.20914	Sterimol/B2: 3.7929	Sterimol/B3: 4.38585
Sterimol/B4: 9.05225	Sterimol/L: 16.8054

Surface and Volume Properties
Accessible surface: 597.964	Positive charged surface: 340.962	Negative charged surface: 257.002	Volume: 346.375
Hydrophobic surface: 502.213	Hydrophilic surface: 95.751

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.