MMsINC Database Search


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MMsINC code: MMs02737951

Type: Neutral
Formula: C₁₇H₁₇N₂O₂S+

SMILES:

S(=O)(=O)(Nc1c2[n+](cccc2ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H17N2O2S/c1-13-8-10-15(11-9-13)22(20,21)18-16-7-3-5-14-6-4-12-19(2)17(14)16/h3-12,18H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.919 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -3.9788	SlogP: 3.13272	Reactive groups: 0

Topological Properties
Globularity: 0.0488743	Sterimol/B1: 2.74382	Sterimol/B2: 3.7235	Sterimol/B3: 4.15543
Sterimol/B4: 6.10164	Sterimol/L: 15.4088

Surface and Volume Properties
Accessible surface: 512.209	Positive charged surface: 304.006	Negative charged surface: 203.073	Volume: 288.25
Hydrophobic surface: 409.141	Hydrophilic surface: 103.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.