MMsINC Database Search


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MMsINC code: MMs00168020

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

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

InChI:

InChI=1/C17H26N2O4S/c1-17(2,3)18-16(20)13-6-5-11-19(12-13)24(21,22)15-9-7-14(23-4)8-10-15/h7-10,13H,5-6,11-12H2,1-4H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3863 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -2.81188	SlogP: 2.0106	Reactive groups: 0

Topological Properties
Globularity: 0.130574	Sterimol/B1: 3.37343	Sterimol/B2: 3.43344	Sterimol/B3: 5.46837
Sterimol/B4: 7.16369	Sterimol/L: 15.9498

Surface and Volume Properties
Accessible surface: 598.764	Positive charged surface: 407.169	Negative charged surface: 191.596	Volume: 337.625
Hydrophobic surface: 454.966	Hydrophilic surface: 143.798

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.