MMsINC Database Search


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MMsINC code: MMs00130781

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

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

InChI:

InChI=1/C17H26N2O3S/c1-13-7-9-15(10-8-13)23(21,22)19-11-5-6-14(12-19)16(20)18-17(2,3)4/h7-10,14H,5-6,11-12H2,1-4H3,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9684 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -3.23542	SlogP: 2.31042	Reactive groups: 0

Topological Properties
Globularity: 0.0648191	Sterimol/B1: 2.50779	Sterimol/B2: 2.80779	Sterimol/B3: 5.34159
Sterimol/B4: 7.17791	Sterimol/L: 17.5353

Surface and Volume Properties
Accessible surface: 599.291	Positive charged surface: 381.215	Negative charged surface: 218.076	Volume: 327.375
Hydrophobic surface: 470.575	Hydrophilic surface: 128.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.