MMsINC Database Search


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MMsINC code: MMs01968592

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

s1cc(nc1-c1cc(ncc1)CCC)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H20N2O2S/c1-4-5-15-10-14(8-9-20-15)19-21-16(12-24-19)13-6-7-17(22-2)18(11-13)23-3/h6-12H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7572 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -5.20835	SlogP: 4.84177	Reactive groups: 0

Topological Properties
Globularity: 0.0118519	Sterimol/B1: 2.50126	Sterimol/B2: 3.51528	Sterimol/B3: 4.31843
Sterimol/B4: 6.20952	Sterimol/L: 20.3933

Surface and Volume Properties
Accessible surface: 624.195	Positive charged surface: 435.208	Negative charged surface: 188.988	Volume: 331.5
Hydrophobic surface: 563.401	Hydrophilic surface: 60.794

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: no related molecules available.