MMsINC Database Search


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MMsINC code: MMs01658931

Type: Neutral
Formula: C₁₉H₂₂N₂O₆S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(OC(C(=O)NCc1ccc(OC)cc1)C)=O)C

InChI:

InChI=1/C19H22N2O6S/c1-13(18(22)20-12-14-7-9-17(26-2)10-8-14)27-19(23)15-5-4-6-16(11-15)21-28(3,24)25/h4-11,13,21H,12H2,1-3H3,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9775 kcal/mol

Physical Properties
Molecular Weight: 406.459 g/mol	logS: -3.92265	SlogP: 2.1948	Reactive groups: 0

Topological Properties
Globularity: 0.0409209	Sterimol/B1: 1.969	Sterimol/B2: 4.01032	Sterimol/B3: 4.50007
Sterimol/B4: 5.56751	Sterimol/L: 22.5399

Surface and Volume Properties
Accessible surface: 700.97	Positive charged surface: 419.342	Negative charged surface: 281.629	Volume: 366.125
Hydrophobic surface: 502.15	Hydrophilic surface: 198.82

Pharmacophoric Properties
Hydrogen bond donors: 2	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.