MMsINC Database Search


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MMsINC code: MMs00574444

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCCOc1c2ncccc2ccc1)c1ccc(cc1)CC

InChI:

InChI=1/C19H20N2O3S/c1-2-15-8-10-17(11-9-15)25(22,23)21-13-14-24-18-7-3-5-16-6-4-12-20-19(16)18/h3-12,21H,2,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4304 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.64526	SlogP: 3.15447	Reactive groups: 0

Topological Properties
Globularity: 0.0584894	Sterimol/B1: 3.06555	Sterimol/B2: 4.35519	Sterimol/B3: 5.56025
Sterimol/B4: 6.53368	Sterimol/L: 17.926

Surface and Volume Properties
Accessible surface: 626.668	Positive charged surface: 380.47	Negative charged surface: 241.249	Volume: 332.75
Hydrophobic surface: 502.332	Hydrophilic surface: 124.336

Pharmacophoric Properties
Hydrogen bond donors: 1	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.