MMsINC Database Search


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MMsINC code: MMs01309369

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄S

SMILES:

Clc1ccc(cc1)CNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C22H21ClN2O4S/c1-2-29-18-11-13-19(14-12-18)30(27,28)25-21-6-4-3-5-20(21)22(26)24-15-16-7-9-17(23)10-8-16/h3-14,25H,2,15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4869 kcal/mol

Physical Properties
Molecular Weight: 444.939 g/mol	logS: -6.07263	SlogP: 4.7359	Reactive groups: 0

Topological Properties
Globularity: 0.140582	Sterimol/B1: 2.21706	Sterimol/B2: 4.76573	Sterimol/B3: 5.42606
Sterimol/B4: 9.59574	Sterimol/L: 18.2188

Surface and Volume Properties
Accessible surface: 715.432	Positive charged surface: 373.673	Negative charged surface: 341.758	Volume: 394.25
Hydrophobic surface: 578.884	Hydrophilic surface: 136.548

Pharmacophoric Properties
Hydrogen bond donors: 2	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.