MMsINC Database Search


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MMsINC code: MMs02005799

Type: Ionized
Formula: C₁₂H₁₈NO₂S+

SMILES:

S1(=O)(=O)CC(CC1)C[NH2+]Cc1ccccc1

InChI:

InChI=1/C12H17NO2S/c14-16(15)7-6-12(10-16)9-13-8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4157 kcal/mol

Physical Properties
Molecular Weight: 240.347 g/mol	logS: -1.6391	SlogP: 0.4511	Reactive groups: 0

Topological Properties
Globularity: 0.0963575	Sterimol/B1: 3.07652	Sterimol/B2: 3.39413	Sterimol/B3: 4.1062
Sterimol/B4: 4.23827	Sterimol/L: 14.5769

Surface and Volume Properties
Accessible surface: 473.972	Positive charged surface: 293.337	Negative charged surface: 180.635	Volume: 233.125
Hydrophobic surface: 372.514	Hydrophilic surface: 101.458

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:

MMs02005798
IFLAB-ZINC03865871