MMsINC Database Search


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MMsINC code: MMs01003416

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(OC)ccc1OC)c1cc2CC(N(c2cc1)C(=O)C)C

InChI:

InChI=1/C19H22N2O5S/c1-12-9-14-10-16(6-7-18(14)21(12)13(2)22)27(23,24)20-17-11-15(25-3)5-8-19(17)26-4/h5-8,10-12,20H,9H2,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.752 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -3.76202	SlogP: 2.80207	Reactive groups: 0

Topological Properties
Globularity: 0.226809	Sterimol/B1: 2.63243	Sterimol/B2: 4.86259	Sterimol/B3: 6.48742
Sterimol/B4: 7.0841	Sterimol/L: 13.8156

Surface and Volume Properties
Accessible surface: 621.902	Positive charged surface: 415.275	Negative charged surface: 206.628	Volume: 351
Hydrophobic surface: 473.775	Hydrophilic surface: 148.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.