MMsINC Database Search


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MMsINC code: MMs01228341

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCCCCC1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H26N2O3S/c1-14-9-11-16(12-10-14)23(21,22)19(2)13-17(20)18-15-7-5-3-4-6-8-15/h9-12,15H,3-8,13H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1682 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -3.93129	SlogP: 2.45452	Reactive groups: 0

Topological Properties
Globularity: 0.168384	Sterimol/B1: 2.03308	Sterimol/B2: 4.02769	Sterimol/B3: 4.18083
Sterimol/B4: 9.61222	Sterimol/L: 13.4396

Surface and Volume Properties
Accessible surface: 580.242	Positive charged surface: 404.45	Negative charged surface: 175.791	Volume: 327.375
Hydrophobic surface: 496.001	Hydrophilic surface: 84.241

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