MMsINC Database Search


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MMsINC code: MMs03163856

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₃S

SMILES:

Clc1cc(NC(=O)N2CCC3(SCCN3C(=O)c3occc3)CC2)ccc1C

InChI:

InChI=1/C20H22ClN3O3S/c1-14-4-5-15(13-16(14)21)22-19(26)23-8-6-20(7-9-23)24(10-12-28-20)18(25)17-3-2-11-27-17/h2-5,11,13H,6-10,12H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.655 kcal/mol

Physical Properties
Molecular Weight: 419.933 g/mol	logS: -5.55207	SlogP: 4.45462	Reactive groups: 0

Topological Properties
Globularity: 0.0740421	Sterimol/B1: 3.8502	Sterimol/B2: 4.36548	Sterimol/B3: 5.57454
Sterimol/B4: 6.15799	Sterimol/L: 18.036

Surface and Volume Properties
Accessible surface: 645.883	Positive charged surface: 373.593	Negative charged surface: 272.289	Volume: 369.125
Hydrophobic surface: 571.839	Hydrophilic surface: 74.044

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.