MMsINC Database Search


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MMsINC code: MMs00505965

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc(N2CCCC2)ccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H20N2O2S/c23-25(24,20-11-10-16-6-1-2-7-17(16)14-20)21-18-8-5-9-19(15-18)22-12-3-4-13-22/h1-2,5-11,14-15,21H,3-4,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.317 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -5.40439	SlogP: 4.2408	Reactive groups: 0

Topological Properties
Globularity: 0.193475	Sterimol/B1: 2.38181	Sterimol/B2: 3.48066	Sterimol/B3: 4.64371
Sterimol/B4: 8.43258	Sterimol/L: 13.4115

Surface and Volume Properties
Accessible surface: 588.8	Positive charged surface: 341.815	Negative charged surface: 237.541	Volume: 330.875
Hydrophobic surface: 493.577	Hydrophilic surface: 95.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.