MMsINC Database Search


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MMsINC code: MMs00263444

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCC(C)C)c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C17H22N2O3S/c1-13(2)11-18-17(20)12-19(23(3,21)22)16-10-6-8-14-7-4-5-9-15(14)16/h4-10,13H,11-12H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.455 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -4.07964	SlogP: 2.378	Reactive groups: 0

Topological Properties
Globularity: 0.148817	Sterimol/B1: 1.99978	Sterimol/B2: 3.6631	Sterimol/B3: 5.75823
Sterimol/B4: 8.11042	Sterimol/L: 16.0553

Surface and Volume Properties
Accessible surface: 577.315	Positive charged surface: 344.793	Negative charged surface: 224.395	Volume: 319.375
Hydrophobic surface: 458.93	Hydrophilic surface: 118.385

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.