MMsINC Database Search


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MMsINC code: MMs01177621

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₃S

SMILES:

Clc1cc(N2CN(CC2=O)C(=O)CN(C(=O)c2sccc2)CC(C)C)ccc1

InChI:

InChI=1/C20H22ClN3O3S/c1-14(2)10-22(20(27)17-7-4-8-28-17)11-18(25)23-12-19(26)24(13-23)16-6-3-5-15(21)9-16/h3-9,14H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.874 kcal/mol

Physical Properties
Molecular Weight: 419.933 g/mol	logS: -4.50809	SlogP: 3.3326	Reactive groups: 0

Topological Properties
Globularity: 0.0809634	Sterimol/B1: 3.87125	Sterimol/B2: 4.57012	Sterimol/B3: 5.70855
Sterimol/B4: 7.80032	Sterimol/L: 17.6071

Surface and Volume Properties
Accessible surface: 658.295	Positive charged surface: 354.263	Negative charged surface: 304.031	Volume: 377.875
Hydrophobic surface: 528.586	Hydrophilic surface: 129.709

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.