MMsINC Database Search


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MMsINC code: MMs03508247

Type: Neutral
Formula: C₂₂H₂₂ClN₃O₃S₂

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NCCSc2ncccc2)cc1

InChI:

InChI=1/C22H22ClN3O3S2/c1-17-5-11-20(12-6-17)31(28,29)26(19-9-7-18(23)8-10-19)16-21(27)24-14-15-30-22-4-2-3-13-25-22/h2-13H,14-16H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3847 kcal/mol

Physical Properties
Molecular Weight: 476.021 g/mol	logS: -6.37194	SlogP: 4.14722	Reactive groups: 0

Topological Properties
Globularity: 0.0524455	Sterimol/B1: 2.24914	Sterimol/B2: 3.81755	Sterimol/B3: 4.92512
Sterimol/B4: 11.8274	Sterimol/L: 20.6023

Surface and Volume Properties
Accessible surface: 762.449	Positive charged surface: 417.313	Negative charged surface: 345.136	Volume: 424
Hydrophobic surface: 631.445	Hydrophilic surface: 131.004

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.