MMsINC Database Search


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MMsINC code: MMs00850405

Type: Neutral
Formula: C₁₇H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N(CC(C)C)CC(C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C17H24N2O2S/c1-13(2)11-19(12-14(3)4)22(20,21)16-9-5-7-15-8-6-10-18-17(15)16/h5-10,13-14H,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8543 kcal/mol

Physical Properties
Molecular Weight: 320.457 g/mol	logS: -3.34848	SlogP: 3.5375	Reactive groups: 0

Topological Properties
Globularity: 0.145325	Sterimol/B1: 2.1168	Sterimol/B2: 3.75863	Sterimol/B3: 4.90814
Sterimol/B4: 8.6952	Sterimol/L: 13.9102

Surface and Volume Properties
Accessible surface: 514.785	Positive charged surface: 316.558	Negative charged surface: 195.735	Volume: 314.125
Hydrophobic surface: 391.208	Hydrophilic surface: 123.577

Pharmacophoric Properties
Hydrogen bond donors: 0	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.