MMsINC Database Search


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MMsINC code: MMs01610078

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)Cc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C20H20ClN3O3S/c21-16-5-7-17(8-6-16)28(26,27)24-11-9-23(10-12-24)20(25)13-15-14-22-19-4-2-1-3-18(15)19/h1-8,14,22H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6587 kcal/mol

Physical Properties
Molecular Weight: 417.917 g/mol	logS: -4.36742	SlogP: 2.89687	Reactive groups: 0

Topological Properties
Globularity: 0.0631071	Sterimol/B1: 2.9816	Sterimol/B2: 3.45023	Sterimol/B3: 3.99205
Sterimol/B4: 6.18087	Sterimol/L: 20.2634

Surface and Volume Properties
Accessible surface: 655.033	Positive charged surface: 351.647	Negative charged surface: 299.776	Volume: 368.625
Hydrophobic surface: 533.426	Hydrophilic surface: 121.607

Pharmacophoric Properties
Hydrogen bond donors: 1	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.