MMsINC Database Search


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MMsINC code: MMs01635880

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₂S₂

SMILES:

Clc1cc(ccc1)CSc1ncc(S(=O)(=O)N2CCN(CC2)C)cc1

InChI:

InChI=1/C17H20ClN3O2S2/c1-20-7-9-21(10-8-20)25(22,23)16-5-6-17(19-12-16)24-13-14-3-2-4-15(18)11-14/h2-6,11-12H,7-10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0777 kcal/mol

Physical Properties
Molecular Weight: 397.951 g/mol	logS: -3.92188	SlogP: 3.2298	Reactive groups: 0

Topological Properties
Globularity: 0.0478125	Sterimol/B1: 3.41572	Sterimol/B2: 3.48737	Sterimol/B3: 4.57893
Sterimol/B4: 6.34707	Sterimol/L: 19.8062

Surface and Volume Properties
Accessible surface: 647.8	Positive charged surface: 391.432	Negative charged surface: 256.368	Volume: 350.625
Hydrophobic surface: 541.277	Hydrophilic surface: 106.523

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01635881
ENAMINE-ZINC05702628