MMsINC Database Search


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MMsINC code: MMs00129541

Type: Neutral
Formula: C₁₆H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NC1CC1)c1ccc(OC)cc1

InChI:

InChI=1/C16H22N2O4S/c1-22-14-6-8-15(9-7-14)23(20,21)18-10-2-3-12(11-18)16(19)17-13-4-5-13/h6-9,12-13H,2-5,10-11H2,1H3,(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5373 kcal/mol

Physical Properties
Molecular Weight: 338.428 g/mol	logS: -2.38263	SlogP: 1.3745	Reactive groups: 0

Topological Properties
Globularity: 0.136689	Sterimol/B1: 2.47875	Sterimol/B2: 3.34304	Sterimol/B3: 5.49882
Sterimol/B4: 8.03194	Sterimol/L: 16.0212

Surface and Volume Properties
Accessible surface: 580.255	Positive charged surface: 389.738	Negative charged surface: 190.517	Volume: 313.25
Hydrophobic surface: 431.69	Hydrophilic surface: 148.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.