MMsINC Database Search


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MMsINC code: MMs00995637

Type: Neutral
Formula: C₁₇H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCc2cc(ccc12)C(=O)NC1CCCCC1)C

InChI:

InChI=1/C17H24N2O3S/c1-23(21,22)19-11-5-6-13-12-14(9-10-16(13)19)17(20)18-15-7-3-2-4-8-15/h9-10,12,15H,2-8,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4759 kcal/mol

Physical Properties
Molecular Weight: 336.456 g/mol	logS: -3.30135	SlogP: 2.46127	Reactive groups: 0

Topological Properties
Globularity: 0.0475073	Sterimol/B1: 2.51191	Sterimol/B2: 2.66489	Sterimol/B3: 4.4699
Sterimol/B4: 7.60808	Sterimol/L: 16.8564

Surface and Volume Properties
Accessible surface: 576.203	Positive charged surface: 385.631	Negative charged surface: 190.573	Volume: 315.625
Hydrophobic surface: 481.038	Hydrophilic surface: 95.165

Pharmacophoric Properties
Hydrogen bond donors: 1	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.