MMsINC Database Search


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MMsINC code: MMs00853599

Type: Ionized
Formula: C₁₅H₁₉N₂O₂S+

SMILES:

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

InChI:

InChI=1/C15H18N2O2S/c1-16-8-10-17(11-9-16)20(18,19)15-7-6-13-4-2-3-5-14(13)12-15/h2-7,12H,8-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2508 kcal/mol

Physical Properties
Molecular Weight: 291.395 g/mol	logS: -3.19866	SlogP: 0.3588	Reactive groups: 0

Topological Properties
Globularity: 0.130772	Sterimol/B1: 2.3399	Sterimol/B2: 3.20159	Sterimol/B3: 5.15346
Sterimol/B4: 6.34395	Sterimol/L: 14.8679

Surface and Volume Properties
Accessible surface: 499.737	Positive charged surface: 331.749	Negative charged surface: 157.925	Volume: 278.25
Hydrophobic surface: 392.855	Hydrophilic surface: 106.882

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00853598
CHEMDIV-ZINC00438885