MMsINC Database Search


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MMsINC code: MMs01428921

Type: Neutral
Formula: C₂₀H₂₃NO₆S

SMILES:

S(Oc1ccccc1C(OCC(=O)NCCC)=O)(=O)(=O)c1cc(ccc1C)C

InChI:

InChI=1/C20H23NO6S/c1-4-11-21-19(22)13-26-20(23)16-7-5-6-8-17(16)27-28(24,25)18-12-14(2)9-10-15(18)3/h5-10,12H,4,11,13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5533 kcal/mol

Physical Properties
Molecular Weight: 405.471 g/mol	logS: -5.19988	SlogP: 2.75414	Reactive groups: 0

Topological Properties
Globularity: 0.0520125	Sterimol/B1: 3.59481	Sterimol/B2: 4.5156	Sterimol/B3: 5.26543
Sterimol/B4: 5.71073	Sterimol/L: 20.4874

Surface and Volume Properties
Accessible surface: 673.455	Positive charged surface: 416.804	Negative charged surface: 256.651	Volume: 368.5
Hydrophobic surface: 528.88	Hydrophilic surface: 144.575

Pharmacophoric Properties
Hydrogen bond donors: 1	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.