MMsINC Database Search


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MMsINC code: MMs01438140

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OCC(=O)NCCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0232 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -4.38945	SlogP: 2.12097	Reactive groups: 0

Topological Properties
Globularity: 0.0505027	Sterimol/B1: 3.25326	Sterimol/B2: 4.73043	Sterimol/B3: 4.91555
Sterimol/B4: 5.85465	Sterimol/L: 21.466

Surface and Volume Properties
Accessible surface: 675.942	Positive charged surface: 412.324	Negative charged surface: 263.618	Volume: 367
Hydrophobic surface: 511.744	Hydrophilic surface: 164.198

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.