MMsINC Database Search


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MMsINC code: MMs00287428

Type: Ionized
Formula: C₁₁H₁₆NO₂S+

SMILES:

S1(=O)(=O)CC([NH2+]Cc2ccccc2)CC1

InChI:

InChI=1/C11H15NO2S/c13-15(14)7-6-11(9-15)12-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1169 kcal/mol

Physical Properties
Molecular Weight: 226.32 g/mol	logS: -1.56277	SlogP: 0.2035	Reactive groups: 0

Topological Properties
Globularity: 0.0832201	Sterimol/B1: 2.90423	Sterimol/B2: 3.5066	Sterimol/B3: 3.64382
Sterimol/B4: 3.87961	Sterimol/L: 13.7049

Surface and Volume Properties
Accessible surface: 442.479	Positive charged surface: 260.106	Negative charged surface: 182.372	Volume: 216.125
Hydrophobic surface: 342.023	Hydrophilic surface: 100.456

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00287427
ASINEX-ZINC03160837