MMsINC Database Search


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MMsINC code: MMs02068173

Type: Neutral
Formula: C₁₇H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCCC=1CCCCC=1)CCNC(=O)c1ccccc1

InChI:

InChI=1/C17H24N2O3S/c20-17(16-9-5-2-6-10-16)18-13-14-23(21,22)19-12-11-15-7-3-1-4-8-15/h2,5-7,9-10,19H,1,3-4,8,11-14H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4124 kcal/mol

Physical Properties
Molecular Weight: 336.456 g/mol	logS: -3.30682	SlogP: 2.2263	Reactive groups: 0

Topological Properties
Globularity: 0.0410954	Sterimol/B1: 2.46261	Sterimol/B2: 3.23357	Sterimol/B3: 3.97677
Sterimol/B4: 8.22691	Sterimol/L: 18.6256

Surface and Volume Properties
Accessible surface: 626.781	Positive charged surface: 391.842	Negative charged surface: 234.939	Volume: 324.625
Hydrophobic surface: 485.426	Hydrophilic surface: 141.355

Pharmacophoric Properties
Hydrogen bond donors: 2	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.