MMsINC Database Search


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MMsINC code: MMs02783436

Type: Neutral
Formula: C₂₄H₂₅ClN₂O₃S

SMILES:

Clc1ccc(cc1)CN(S(=O)(=O)c1ccccc1)CC(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C24H25ClN2O3S/c1-18(2)20-10-14-22(15-11-20)26-24(28)17-27(16-19-8-12-21(25)13-9-19)31(29,30)23-6-4-3-5-7-23/h3-15,18H,16-17H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0166 kcal/mol

Physical Properties
Molecular Weight: 456.994 g/mol	logS: -7.30142	SlogP: 5.5594	Reactive groups: 0

Topological Properties
Globularity: 0.0644215	Sterimol/B1: 3.79838	Sterimol/B2: 4.30346	Sterimol/B3: 6.18353
Sterimol/B4: 6.36988	Sterimol/L: 19.5863

Surface and Volume Properties
Accessible surface: 728.784	Positive charged surface: 393.642	Negative charged surface: 335.142	Volume: 423.875
Hydrophobic surface: 610.5	Hydrophilic surface: 118.284

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.