MMsINC Database Search


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MMsINC code: MMs00849379

Type: Neutral
Formula: C₁₇H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)N1CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C17H24N2O3S/c1-14-4-6-16(7-5-14)23(21,22)19-12-8-15(9-13-19)17(20)18-10-2-3-11-18/h4-7,15H,2-3,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6783 kcal/mol

Physical Properties
Molecular Weight: 336.456 g/mol	logS: -2.70018	SlogP: 2.01812	Reactive groups: 0

Topological Properties
Globularity: 0.0573164	Sterimol/B1: 2.47883	Sterimol/B2: 3.04297	Sterimol/B3: 5.5344
Sterimol/B4: 5.7313	Sterimol/L: 18.1164

Surface and Volume Properties
Accessible surface: 582.758	Positive charged surface: 389.366	Negative charged surface: 193.392	Volume: 317.75
Hydrophobic surface: 498.305	Hydrophilic surface: 84.453

Pharmacophoric Properties
Hydrogen bond donors: 0	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.