MMsINC Database Search


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MMsINC code: MMs02329653

Type: Ionized
Formula: C₁₂H₂₁N₂O₂S+

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)CC[NH3+]

InChI:

InChI=1/C12H20N2O2S/c1-3-14(4-2)17(15,16)12-7-5-11(6-8-12)9-10-13/h5-8H,3-4,9-10,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6642 kcal/mol

Physical Properties
Molecular Weight: 257.378 g/mol	logS: -1.65486	SlogP: 0.50147	Reactive groups: 0

Topological Properties
Globularity: 0.0855918	Sterimol/B1: 2.36823	Sterimol/B2: 2.48636	Sterimol/B3: 5.56246
Sterimol/B4: 5.82552	Sterimol/L: 15.0848

Surface and Volume Properties
Accessible surface: 491.276	Positive charged surface: 346.289	Negative charged surface: 144.987	Volume: 259.375
Hydrophobic surface: 311.354	Hydrophilic surface: 179.922

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

search links for this molecule:

Parent related molecule:

MMs02329652
NCID-ZINC01699639