MMsINC Database Search


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MMsINC code: MMs03095433

Type: Ionized
Formula: C₁₄H₂₃N₂O₃S+

SMILES:

S(=O)(=O)(NCCC1[NH+](CCC1)C)c1ccc(OC)cc1

InChI:

InChI=1/C14H22N2O3S/c1-16-11-3-4-12(16)9-10-15-20(17,18)14-7-5-13(19-2)6-8-14/h5-8,12,15H,3-4,9-11H2,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.589 kcal/mol

Physical Properties
Molecular Weight: 299.415 g/mol	logS: -1.90089	SlogP: 0.0407	Reactive groups: 0

Topological Properties
Globularity: 0.0850229	Sterimol/B1: 2.40305	Sterimol/B2: 4.9957	Sterimol/B3: 5.06033
Sterimol/B4: 5.33893	Sterimol/L: 15.6474

Surface and Volume Properties
Accessible surface: 558.597	Positive charged surface: 413.297	Negative charged surface: 145.3	Volume: 290.375
Hydrophobic surface: 423.46	Hydrophilic surface: 135.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03095432
PUBCHEM-ZINC04165602