MMsINC Database Search


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MMsINC code: MMs01871135

Type: Ionized
Formula: C₁₂H₁₈NO₂S+

SMILES:

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

InChI:

InChI=1/C12H17NO2S/c1-12(7-8-16(14,15)10-12)13-9-11-5-3-2-4-6-11/h2-6,13H,7-10H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0332 kcal/mol

Physical Properties
Molecular Weight: 240.347 g/mol	logS: -1.88998	SlogP: 0.5936	Reactive groups: 0

Topological Properties
Globularity: 0.106608	Sterimol/B1: 2.29139	Sterimol/B2: 2.80812	Sterimol/B3: 4.11809
Sterimol/B4: 5.95486	Sterimol/L: 13.8155

Surface and Volume Properties
Accessible surface: 453.73	Positive charged surface: 263.492	Negative charged surface: 190.238	Volume: 232.625
Hydrophobic surface: 345.416	Hydrophilic surface: 108.314

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:

MMs01871134
IBS-ZINC03865869