MMsINC Database Search


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MMsINC code: MMs01047338

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S1c2c(N(CC1C)C(=O)CCC(=O)NCc1ccccc1)cccc2

InChI:

InChI=1/C20H22N2O2S/c1-15-14-22(17-9-5-6-10-18(17)25-15)20(24)12-11-19(23)21-13-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.307 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -4.68274	SlogP: 3.8768	Reactive groups: 0

Topological Properties
Globularity: 0.0334044	Sterimol/B1: 1.969	Sterimol/B2: 3.68075	Sterimol/B3: 3.77176
Sterimol/B4: 9.25943	Sterimol/L: 19.2307

Surface and Volume Properties
Accessible surface: 637.44	Positive charged surface: 391.224	Negative charged surface: 246.216	Volume: 342.375
Hydrophobic surface: 509.406	Hydrophilic surface: 128.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.