MMsINC Database Search


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MMsINC code: MMs02879830

Type: Ionized
Formula: C₁₀H₁₄NO₃S-

SMILES:

S(=O)(=O)([O-])CCCN(C)c1ccccc1

InChI:

InChI=1/C10H15NO3S/c1-11(8-5-9-15(12,13)14)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7423 kcal/mol

Physical Properties
Molecular Weight: 228.292 g/mol	logS: -1.60613	SlogP: 1.0581	Reactive groups: 0

Topological Properties
Globularity: 0.0736518	Sterimol/B1: 2.06795	Sterimol/B2: 3.22424	Sterimol/B3: 3.2419
Sterimol/B4: 6.99671	Sterimol/L: 13.6476

Surface and Volume Properties
Accessible surface: 432.6	Positive charged surface: 235.094	Negative charged surface: 197.506	Volume: 209.75
Hydrophobic surface: 310.564	Hydrophilic surface: 122.036

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

MMs02879829
PUBCHEM-ZINC02170376