MMsINC Database Search


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MMsINC code: MMs00901301

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1cc(OC)ccc1)CCC

InChI:

InChI=1/C17H26N2O4S/c1-3-11-24(21,22)19-9-7-15(8-10-19)17(20)18-13-14-5-4-6-16(12-14)23-2/h4-6,12,15H,3,7-11,13H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.865 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -2.30327	SlogP: 2.0296	Reactive groups: 0

Topological Properties
Globularity: 0.0644732	Sterimol/B1: 2.33951	Sterimol/B2: 3.69881	Sterimol/B3: 4.91443
Sterimol/B4: 7.10609	Sterimol/L: 19.3783

Surface and Volume Properties
Accessible surface: 636.727	Positive charged surface: 446.052	Negative charged surface: 190.675	Volume: 338.25
Hydrophobic surface: 503.442	Hydrophilic surface: 133.285

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.