MMsINC Database Search


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MMsINC code: MMs03636827

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S

SMILES:

S(=O)(=O)(N(CCc1ncccc1)CC)c1ccc(cc1)CC

InChI:

InChI=1/C17H22N2O2S/c1-3-15-8-10-17(11-9-15)22(20,21)19(4-2)14-12-16-7-5-6-13-18-16/h5-11,13H,3-4,12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5432 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -3.33894	SlogP: 2.89724	Reactive groups: 0

Topological Properties
Globularity: 0.0726937	Sterimol/B1: 3.40786	Sterimol/B2: 4.3116	Sterimol/B3: 4.60071
Sterimol/B4: 7.81087	Sterimol/L: 15.6348

Surface and Volume Properties
Accessible surface: 573.412	Positive charged surface: 356.528	Negative charged surface: 216.884	Volume: 311.375
Hydrophobic surface: 468.298	Hydrophilic surface: 105.114

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.