MMsINC Database Search


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MMsINC code: MMs00219807

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CCO)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O5S/c1-14-3-6-18(7-4-14)28(25,26)22(9-10-23)13-16-11-15-12-17(27-2)5-8-19(15)21-20(16)24/h3-8,11-12,23H,9-10,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8219 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -4.25444	SlogP: 2.02232	Reactive groups: 0

Topological Properties
Globularity: 0.132803	Sterimol/B1: 2.06548	Sterimol/B2: 3.14166	Sterimol/B3: 4.82934
Sterimol/B4: 11.1612	Sterimol/L: 15.3059

Surface and Volume Properties
Accessible surface: 620.249	Positive charged surface: 420.133	Negative charged surface: 200.117	Volume: 363.5
Hydrophobic surface: 477.009	Hydrophilic surface: 143.24

Pharmacophoric Properties
Hydrogen bond donors: 2	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.