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MMsINC code: MMs01815453

Type: Ionized
Formula: C₁₅H₁₉N₂OS+

SMILES:

S1CC[NH+](CC1)C(C(=O)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C15H18N2OS/c1-11(17-6-8-19-9-7-17)15(18)13-10-16-14-5-3-2-4-12(13)14/h2-5,10-11,16H,6-9H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3372 kcal/mol

Physical Properties
Molecular Weight: 275.396 g/mol	logS: -3.32112	SlogP: 1.3708	Reactive groups: 0

Topological Properties
Globularity: 0.0905307	Sterimol/B1: 2.22942	Sterimol/B2: 2.4689	Sterimol/B3: 4.65683
Sterimol/B4: 6.15023	Sterimol/L: 15.209

Surface and Volume Properties
Accessible surface: 502.276	Positive charged surface: 321.393	Negative charged surface: 175.695	Volume: 273.375
Hydrophobic surface: 369.164	Hydrophilic surface: 133.112

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

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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Parent related molecule:

MMs01815452
IBS-ZINC02251423