MMsINC Database Search


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MMsINC code: MMs00174868

Type: Neutral
Formula: C₂₀H₃₀N₂O₅S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(cc1)CCC(=O)N1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C20H30N2O5S/c1-4-27-20(24)17-11-13-22(14-12-17)19(23)10-7-16-5-8-18(9-6-16)28(25,26)21-15(2)3/h5-6,8-9,15,17,21H,4,7,10-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1644 kcal/mol

Physical Properties
Molecular Weight: 410.535 g/mol	logS: -2.90505	SlogP: 2.10757	Reactive groups: 0

Topological Properties
Globularity: 0.0300526	Sterimol/B1: 2.25742	Sterimol/B2: 3.32338	Sterimol/B3: 3.86642
Sterimol/B4: 7.99605	Sterimol/L: 21.744

Surface and Volume Properties
Accessible surface: 712.013	Positive charged surface: 481.014	Negative charged surface: 230.999	Volume: 389.5
Hydrophobic surface: 508.958	Hydrophilic surface: 203.055

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.