MMsINC Database Search


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MMsINC code: MMs02556036

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃S₂

SMILES:

Clc1c2c(sc1C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc1)cccc2

InChI:

InChI=1/C20H19ClN2O3S2/c21-18-16-6-2-3-7-17(16)27-19(18)20(24)22-14-8-10-15(11-9-14)28(25,26)23-12-4-1-5-13-23/h2-3,6-11H,1,4-5,12-13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9023 kcal/mol

Physical Properties
Molecular Weight: 434.968 g/mol	logS: -6.41022	SlogP: 4.9816	Reactive groups: 0

Topological Properties
Globularity: 0.0319084	Sterimol/B1: 3.39389	Sterimol/B2: 4.11178	Sterimol/B3: 4.54595
Sterimol/B4: 4.71089	Sterimol/L: 20.8959

Surface and Volume Properties
Accessible surface: 660.135	Positive charged surface: 341.488	Negative charged surface: 312.666	Volume: 372.625
Hydrophobic surface: 573.408	Hydrophilic surface: 86.727

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.