MMsINC Database Search


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MMsINC code: MMs00208308

Type: Neutral
Formula: C₂₂H₂₂ClN₃O₃S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NCc2ccncc2)c(cc1)C

InChI:

InChI=1/C22H22ClN3O3S/c1-16-3-7-20(8-4-16)30(28,29)26(21-13-19(23)6-5-17(21)2)15-22(27)25-14-18-9-11-24-12-10-18/h3-13H,14-15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7855 kcal/mol

Physical Properties
Molecular Weight: 443.955 g/mol	logS: -5.17331	SlogP: 4.12994	Reactive groups: 0

Topological Properties
Globularity: 0.0787881	Sterimol/B1: 2.46949	Sterimol/B2: 3.15855	Sterimol/B3: 5.19601
Sterimol/B4: 10.3386	Sterimol/L: 17.8328

Surface and Volume Properties
Accessible surface: 692.582	Positive charged surface: 402.325	Negative charged surface: 290.257	Volume: 400.125
Hydrophobic surface: 587.719	Hydrophilic surface: 104.863

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.