MMsINC Database Search


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MMsINC code: MMs00847753

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC(C)c1ccccc1)CC

InChI:

InChI=1/C16H24N2O3S/c1-3-22(20,21)18-11-9-15(10-12-18)16(19)17-13(2)14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3,(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0155 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -2.37833	SlogP: 2.021	Reactive groups: 0

Topological Properties
Globularity: 0.101541	Sterimol/B1: 2.5694	Sterimol/B2: 2.57411	Sterimol/B3: 5.34836
Sterimol/B4: 6.38818	Sterimol/L: 16.0647

Surface and Volume Properties
Accessible surface: 575.947	Positive charged surface: 364.472	Negative charged surface: 211.475	Volume: 310
Hydrophobic surface: 448.683	Hydrophilic surface: 127.264

Pharmacophoric Properties
Hydrogen bond donors: 1	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.