MMsINC Database Search


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MMsINC code: MMs03239727

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S

SMILES:

S(=O)(=O)(N(Cc1ccncc1)CC)c1c(cc(cc1C)C)C

InChI:

InChI=1/C17H22N2O2S/c1-5-19(12-16-6-8-18-9-7-16)22(20,21)17-14(3)10-13(2)11-15(17)4/h6-11H,5,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9579 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -2.93027	SlogP: 3.48406	Reactive groups: 0

Topological Properties
Globularity: 0.109721	Sterimol/B1: 2.43597	Sterimol/B2: 2.56769	Sterimol/B3: 5.32361
Sterimol/B4: 7.02471	Sterimol/L: 15.4113

Surface and Volume Properties
Accessible surface: 528.183	Positive charged surface: 340.643	Negative charged surface: 187.539	Volume: 309.375
Hydrophobic surface: 455.296	Hydrophilic surface: 72.887

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.