MMsINC Database Search


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MMsINC code: MMs00853353

Type: Neutral
Formula: C₁₇H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1cc2CCCN(c2cc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3568 kcal/mol

Physical Properties
Molecular Weight: 336.456 g/mol	logS: -3.1831	SlogP: 2.59667	Reactive groups: 0

Topological Properties
Globularity: 0.131453	Sterimol/B1: 2.80135	Sterimol/B2: 4.52861	Sterimol/B3: 5.5955
Sterimol/B4: 5.79386	Sterimol/L: 15.1752

Surface and Volume Properties
Accessible surface: 558.799	Positive charged surface: 377.02	Negative charged surface: 181.779	Volume: 314.625
Hydrophobic surface: 452.157	Hydrophilic surface: 106.642

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.