MMsINC Database Search


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MMsINC code: MMs01028486

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S1N(C(C(=O)NCCc2ccc(OC)cc2OC)C)C(=O)c2c1cccc2

InChI:

InChI=1/C20H22N2O4S/c1-13(22-20(24)16-6-4-5-7-18(16)27-22)19(23)21-11-10-14-8-9-15(25-2)12-17(14)26-3/h4-9,12-13H,10-11H2,1-3H3,(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.646 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -5.13709	SlogP: 2.91407	Reactive groups: 0

Topological Properties
Globularity: 0.0959137	Sterimol/B1: 2.00813	Sterimol/B2: 3.09434	Sterimol/B3: 5.69399
Sterimol/B4: 7.27985	Sterimol/L: 20.0682

Surface and Volume Properties
Accessible surface: 672.698	Positive charged surface: 443.816	Negative charged surface: 228.882	Volume: 361.25
Hydrophobic surface: 585.348	Hydrophilic surface: 87.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.