MMsINC Database Search


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MMsINC code: MMs02760574

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃S

SMILES:

Clc1ccc(Oc2ncccc2NS(=O)(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C18H15ClN2O3S/c1-13-4-10-16(11-5-13)25(22,23)21-17-3-2-12-20-18(17)24-15-8-6-14(19)7-9-15/h2-12,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0246 kcal/mol

Physical Properties
Molecular Weight: 374.848 g/mol	logS: -5.09076	SlogP: 4.63652	Reactive groups: 0

Topological Properties
Globularity: 0.178976	Sterimol/B1: 2.45119	Sterimol/B2: 3.33418	Sterimol/B3: 6.11456
Sterimol/B4: 7.73223	Sterimol/L: 15.4254

Surface and Volume Properties
Accessible surface: 597.227	Positive charged surface: 305.32	Negative charged surface: 291.907	Volume: 325.5
Hydrophobic surface: 513.904	Hydrophilic surface: 83.323

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.