MMsINC Database Search


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MMsINC code: MMs02625940

Type: Ionized
Formula: C₁₅H₂₂NO₂S+

SMILES:

S(C)c1c2c(CC3[NH+](CCOC3C2)C)c(OC)cc1

InChI:

InChI=1/C15H21NO2S/c1-16-6-7-18-14-9-11-10(8-12(14)16)13(17-2)4-5-15(11)19-3/h4-5,12,14H,6-9H2,1-3H3/p+1/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1989 kcal/mol

Physical Properties
Molecular Weight: 280.412 g/mol	logS: -2.84054	SlogP: 0.79774	Reactive groups: 0

Topological Properties
Globularity: 0.0776421	Sterimol/B1: 2.53023	Sterimol/B2: 4.12846	Sterimol/B3: 4.64799
Sterimol/B4: 7.28126	Sterimol/L: 12.9952

Surface and Volume Properties
Accessible surface: 512.901	Positive charged surface: 408.104	Negative charged surface: 104.797	Volume: 281
Hydrophobic surface: 431.144	Hydrophilic surface: 81.757

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

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:

MMs02625939
PUBCHEM-ZINC00004761