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MMsINC code: MMs03122269

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(Oc1ccc(cc1)CN(C(C)C)C(=O)NCc1ccccc1)(=O)(=O)CC

InChI:

InChI=1/C20H26N2O4S/c1-4-27(24,25)26-19-12-10-18(11-13-19)15-22(16(2)3)20(23)21-14-17-8-6-5-7-9-17/h5-13,16H,4,14-15H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7942 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -4.28924	SlogP: 4.0681	Reactive groups: 1

Topological Properties
Globularity: 0.0706843	Sterimol/B1: 3.7189	Sterimol/B2: 4.2382	Sterimol/B3: 4.68448
Sterimol/B4: 4.77565	Sterimol/L: 19.7763

Surface and Volume Properties
Accessible surface: 656.177	Positive charged surface: 391.183	Negative charged surface: 264.994	Volume: 370.625
Hydrophobic surface: 490.494	Hydrophilic surface: 165.683

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.