MMsINC Database Search


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MMsINC code: MMs01064494

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(CCC(=O)NCc1oc(cc1)C)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C19H22N2O5S/c1-13-3-4-16(26-13)12-20-19(23)8-10-27(24,25)17-5-6-18-15(11-17)7-9-21(18)14(2)22/h3-6,11H,7-10,12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6701 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -3.70025	SlogP: 2.24359	Reactive groups: 0

Topological Properties
Globularity: 0.0343552	Sterimol/B1: 2.8971	Sterimol/B2: 3.53247	Sterimol/B3: 4.61103
Sterimol/B4: 5.32121	Sterimol/L: 22.3144

Surface and Volume Properties
Accessible surface: 677.79	Positive charged surface: 407.372	Negative charged surface: 270.418	Volume: 352.75
Hydrophobic surface: 516.467	Hydrophilic surface: 161.323

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.