MMsINC Database Search


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MMsINC code: MMs01980635

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂S

SMILES:

Clc1ccc(cc1)-c1ccc(S(=O)(=O)NCc2ncccc2)cc1

InChI:

InChI=1/C18H15ClN2O2S/c19-16-8-4-14(5-9-16)15-6-10-18(11-7-15)24(22,23)21-13-17-3-1-2-12-20-17/h1-12,21H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9657 kcal/mol

Physical Properties
Molecular Weight: 358.849 g/mol	logS: -5.04621	SlogP: 4.1469	Reactive groups: 0

Topological Properties
Globularity: 0.0819815	Sterimol/B1: 2.37485	Sterimol/B2: 2.78308	Sterimol/B3: 4.39096
Sterimol/B4: 7.42851	Sterimol/L: 18.8824

Surface and Volume Properties
Accessible surface: 599.64	Positive charged surface: 267.893	Negative charged surface: 320.019	Volume: 319.625
Hydrophobic surface: 502.126	Hydrophilic surface: 97.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.