MMsINC Database Search


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MMsINC code: MMs00839028

Type: Neutral
Formula: C₁₇H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)N1CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C17H24N2O3S/c1-14-6-8-16(9-7-14)23(21,22)19-12-4-5-15(13-19)17(20)18-10-2-3-11-18/h6-9,15H,2-5,10-13H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8979 kcal/mol

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

Topological Properties
Globularity: 0.165559	Sterimol/B1: 2.21406	Sterimol/B2: 3.70676	Sterimol/B3: 5.01403
Sterimol/B4: 8.99553	Sterimol/L: 13.8173

Surface and Volume Properties
Accessible surface: 563.095	Positive charged surface: 376.618	Negative charged surface: 186.477	Volume: 320.375
Hydrophobic surface: 478.559	Hydrophilic surface: 84.536

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

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.