MMsINC Database Search


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MMsINC code: MMs02948323

Type: Neutral
Formula: C₂₃H₁₈ClN₃O₃S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccccc2)CC(=O)Nc2c3ncccc3ccc2)ccc1

InChI:

InChI=1/C23H18ClN3O3S/c24-18-9-5-10-19(15-18)27(31(29,30)20-11-2-1-3-12-20)16-22(28)26-21-13-4-7-17-8-6-14-25-23(17)21/h1-15H,16H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.068 kcal/mol

Physical Properties
Molecular Weight: 451.934 g/mol	logS: -6.44156	SlogP: 4.7222	Reactive groups: 0

Topological Properties
Globularity: 0.125136	Sterimol/B1: 3.17845	Sterimol/B2: 4.35529	Sterimol/B3: 5.10462
Sterimol/B4: 10	Sterimol/L: 17.6695

Surface and Volume Properties
Accessible surface: 693.502	Positive charged surface: 355.285	Negative charged surface: 333.652	Volume: 397.25
Hydrophobic surface: 604.091	Hydrophilic surface: 89.411

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: 0

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Ions/Tautomers related molecules: no related molecules available.