MMsINC Database Search


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MMsINC code: MMs01636919

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S₂

SMILES:

s1c2c(nc1CSCC(=O)NCCc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C19H20N2O2S2/c1-23-15-8-6-14(7-9-15)10-11-20-18(22)12-24-13-19-21-16-4-2-3-5-17(16)25-19/h2-9H,10-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4346 kcal/mol

Physical Properties
Molecular Weight: 372.513 g/mol	logS: -4.91957	SlogP: 4.16337	Reactive groups: 0

Topological Properties
Globularity: 0.0302843	Sterimol/B1: 2.27618	Sterimol/B2: 3.55251	Sterimol/B3: 3.86036
Sterimol/B4: 6.12195	Sterimol/L: 23.1434

Surface and Volume Properties
Accessible surface: 687.3	Positive charged surface: 425.376	Negative charged surface: 261.924	Volume: 350.375
Hydrophobic surface: 569.962	Hydrophilic surface: 117.338

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.