MMsINC Database Search


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MMsINC code: MMs03093956

Type: Ionized
Formula: C₁₅H₁₈NOS+

SMILES:

S(=O)(c1ccccc1CC([NH3+])C)c1ccccc1

InChI:

InChI=1/C15H17NOS/c1-12(16)11-13-7-5-6-10-15(13)18(17)14-8-3-2-4-9-14/h2-10,12H,11,16H2,1H3/p+1/t12-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9408 kcal/mol

Physical Properties
Molecular Weight: 260.381 g/mol	logS: -3.52812	SlogP: 2.02617	Reactive groups: 0

Topological Properties
Globularity: 0.195968	Sterimol/B1: 2.37512	Sterimol/B2: 4.05332	Sterimol/B3: 4.55052
Sterimol/B4: 7.78465	Sterimol/L: 12.8277

Surface and Volume Properties
Accessible surface: 485.701	Positive charged surface: 300.993	Negative charged surface: 184.707	Volume: 266.375
Hydrophobic surface: 371.255	Hydrophilic surface: 114.446

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs03093955
PUBCHEM-ZINC04146783