MMsINC Database Search


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MMsINC code: MMs00219993

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC1=Cc2cc(OCC)ccc2NC1=O)CCO)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4492 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -4.10773	SlogP: 2.104	Reactive groups: 0

Topological Properties
Globularity: 0.095473	Sterimol/B1: 3.59653	Sterimol/B2: 4.75288	Sterimol/B3: 4.83944
Sterimol/B4: 5.26342	Sterimol/L: 17.7931

Surface and Volume Properties
Accessible surface: 605.696	Positive charged surface: 389.315	Negative charged surface: 216.381	Volume: 364.25
Hydrophobic surface: 427.867	Hydrophilic surface: 177.829

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.