MMsINC Database Search


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MMsINC code: MMs00764618

Type: Ionized
Formula: C₁₅H₁₉N₂OS+

SMILES:

S(=O)(N1CC[NH+](CC1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C15H18N2OS/c1-16-8-10-17(11-9-16)19(18)15-7-6-13-4-2-3-5-14(13)12-15/h2-7,12H,8-11H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8898 kcal/mol

Physical Properties
Molecular Weight: 275.396 g/mol	logS: -3.34814	SlogP: 0.6927	Reactive groups: 0

Topological Properties
Globularity: 0.0499895	Sterimol/B1: 3.21609	Sterimol/B2: 3.22291	Sterimol/B3: 3.81733
Sterimol/B4: 5.19308	Sterimol/L: 16.0429

Surface and Volume Properties
Accessible surface: 504.535	Positive charged surface: 361.426	Negative charged surface: 132.946	Volume: 273.375
Hydrophobic surface: 419.534	Hydrophilic surface: 85.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00764617
CHEMBRIDGE-ZINC04174074