MMsINC Database Search


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MMsINC code: MMs00574126

Type: Ionized
Formula: C₁₂H₁₉N₂O₃S+

SMILES:

S(=O)(=O)(N1CCC([NH3+])CC1)c1ccc(OC)cc1

InChI:

InChI=1/C12H18N2O3S/c1-17-11-2-4-12(5-3-11)18(15,16)14-8-6-10(13)7-9-14/h2-5,10H,6-9,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9511 kcal/mol

Physical Properties
Molecular Weight: 271.361 g/mol	logS: -1.56817	SlogP: 0.0902	Reactive groups: 0

Topological Properties
Globularity: 0.236547	Sterimol/B1: 3.63294	Sterimol/B2: 3.68006	Sterimol/B3: 4.24934
Sterimol/B4: 6.33938	Sterimol/L: 12.4115

Surface and Volume Properties
Accessible surface: 469.486	Positive charged surface: 348.46	Negative charged surface: 121.026	Volume: 252.875
Hydrophobic surface: 333.05	Hydrophilic surface: 136.436

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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Parent related molecule:

MMs00574125
CHEMBLOCK-ZINC04726529