MMsINC Database Search


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MMsINC code: MMs02950305

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NCC)c1ccc(cc1)CCC(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C20H26N2O4S/c1-3-22-27(24,25)19-11-6-16(7-12-19)8-13-20(23)21-15-14-17-4-9-18(26-2)10-5-17/h4-7,9-12,22H,3,8,13-15H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6826 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -3.51934	SlogP: 2.28484	Reactive groups: 0

Topological Properties
Globularity: 0.0226556	Sterimol/B1: 2.45823	Sterimol/B2: 2.56582	Sterimol/B3: 5.07614
Sterimol/B4: 5.70166	Sterimol/L: 24.4736

Surface and Volume Properties
Accessible surface: 708.044	Positive charged surface: 460.612	Negative charged surface: 247.433	Volume: 374.5
Hydrophobic surface: 544.555	Hydrophilic surface: 163.489

Pharmacophoric Properties
Hydrogen bond donors: 2	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.