MMsINC Database Search


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MMsINC code: MMs01251668

Type: Neutral
Formula: C₁₂H₁₉N₂O₃S+

SMILES:

S(=O)(=O)(N1CC[NH2+]CC1)c1ccc(OCC)cc1

InChI:

InChI=1/C12H18N2O3S/c1-2-17-11-3-5-12(6-4-11)18(15,16)14-9-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6749 kcal/mol

Physical Properties
Molecular Weight: 271.361 g/mol	logS: -1.56742	SlogP: -0.347	Reactive groups: 0

Topological Properties
Globularity: 0.129527	Sterimol/B1: 3.1819	Sterimol/B2: 3.32802	Sterimol/B3: 5.44447
Sterimol/B4: 5.65891	Sterimol/L: 14.4728

Surface and Volume Properties
Accessible surface: 490.011	Positive charged surface: 355.544	Negative charged surface: 134.467	Volume: 255.5
Hydrophobic surface: 339.368	Hydrophilic surface: 150.643

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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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Ions/Tautomers related molecules

MMs01251669
ENAMINE-ZINC02533931