MMsINC Database Search


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MMsINC code: MMs00345908

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.126 kcal/mol

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

Topological Properties
Globularity: 0.0536182	Sterimol/B1: 2.17631	Sterimol/B2: 2.54106	Sterimol/B3: 4.30489
Sterimol/B4: 7.98968	Sterimol/L: 18.4643

Surface and Volume Properties
Accessible surface: 609.725	Positive charged surface: 383.836	Negative charged surface: 225.889	Volume: 330.25
Hydrophobic surface: 497.628	Hydrophilic surface: 112.097

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.