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MMsINC code: MMs01678701

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S₂

SMILES:

S(c1cc2c(cc1)cccc2)c1ncc(S(=O)(=O)N2CCN(CC2)C)cc1

InChI:

InChI=1/C20H21N3O2S2/c1-22-10-12-23(13-11-22)27(24,25)19-8-9-20(21-15-19)26-18-7-6-16-4-2-3-5-17(16)14-18/h2-9,14-15H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8746 kcal/mol

Physical Properties
Molecular Weight: 399.539 g/mol	logS: -5.12143	SlogP: 3.3221	Reactive groups: 0

Topological Properties
Globularity: 0.105565	Sterimol/B1: 2.42373	Sterimol/B2: 3.87961	Sterimol/B3: 5.55112
Sterimol/B4: 7.55167	Sterimol/L: 16.5932

Surface and Volume Properties
Accessible surface: 649.467	Positive charged surface: 410.833	Negative charged surface: 227.885	Volume: 365.75
Hydrophobic surface: 547.587	Hydrophilic surface: 101.88

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

MMs01678702
ENAMINE-ZINC06586849