MMsINC Database Search


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MMsINC code: MMs01575777

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S(CCOc1ccc(cc1)C)c1oc(nn1)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H20N2O4S/c1-13-4-7-15(8-5-13)24-10-11-26-19-21-20-18(25-19)14-6-9-16(22-2)17(12-14)23-3/h4-9,12H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2144 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -7.39445	SlogP: 4.23332	Reactive groups: 0

Topological Properties
Globularity: 0.00417451	Sterimol/B1: 2.37939	Sterimol/B2: 2.51216	Sterimol/B3: 3.64945
Sterimol/B4: 5.87067	Sterimol/L: 23.3473

Surface and Volume Properties
Accessible surface: 681.814	Positive charged surface: 441.91	Negative charged surface: 239.904	Volume: 347.125
Hydrophobic surface: 548.957	Hydrophilic surface: 132.857

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.