MMsINC Database Search


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MMsINC code: MMs01569775

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(NCC)c1ccc(cc1)C(OCC(=O)N(Cc1ccc(cc1)C)C)=O

InChI:

InChI=1/C20H24N2O5S/c1-4-21-28(25,26)18-11-9-17(10-12-18)20(24)27-14-19(23)22(3)13-16-7-5-15(2)6-8-16/h5-12,21H,4,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.892 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -4.2402	SlogP: 2.37502	Reactive groups: 0

Topological Properties
Globularity: 0.0424089	Sterimol/B1: 2.62029	Sterimol/B2: 2.79155	Sterimol/B3: 4.44512
Sterimol/B4: 8.57638	Sterimol/L: 18.3722

Surface and Volume Properties
Accessible surface: 707.281	Positive charged surface: 435.46	Negative charged surface: 271.821	Volume: 376.875
Hydrophobic surface: 528.581	Hydrophilic surface: 178.7

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.