MMsINC Database Search


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MMsINC code: MMs01054131

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1cc(ccc1CC)-c1onc(c1)C

InChI:

InChI=1/C19H20N2O3S/c1-4-15-9-10-16(18-11-14(3)20-24-18)12-19(15)25(22,23)21-17-8-6-5-7-13(17)2/h5-12,21H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3407 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -5.2378	SlogP: 4.32161	Reactive groups: 0

Topological Properties
Globularity: 0.139247	Sterimol/B1: 2.13875	Sterimol/B2: 3.86336	Sterimol/B3: 4.50464
Sterimol/B4: 10.0268	Sterimol/L: 15.2476

Surface and Volume Properties
Accessible surface: 582.355	Positive charged surface: 317.11	Negative charged surface: 265.245	Volume: 332.875
Hydrophobic surface: 476.112	Hydrophilic surface: 106.243

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.