MMsINC Database Search


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MMsINC code: MMs00345907

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NC(CCc1ccccc1)C)C

InChI:

InChI=1/C17H26N2O3S/c1-14(10-11-15-7-4-3-5-8-15)18-17(20)16-9-6-12-19(13-16)23(2,21)22/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,18,20)/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5016 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -2.31436	SlogP: 1.79547	Reactive groups: 0

Topological Properties
Globularity: 0.0966823	Sterimol/B1: 2.18002	Sterimol/B2: 3.94604	Sterimol/B3: 4.74254
Sterimol/B4: 7.55805	Sterimol/L: 17.9281

Surface and Volume Properties
Accessible surface: 611.781	Positive charged surface: 387.086	Negative charged surface: 224.696	Volume: 329.375
Hydrophobic surface: 503.499	Hydrophilic surface: 108.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.