MMsINC Database Search


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MMsINC code: MMs01118965

Type: Neutral
Formula: C₁₄H₁₆NO₃S+

SMILES:

S(CC(O)=O)c1[n+](c2c(cc(OC)cc2)cc1)CC

InChI:

InChI=1/C14H15NO3S/c1-3-15-12-6-5-11(18-2)8-10(12)4-7-13(15)19-9-14(16)17/h4-8H,3,9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7809 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -3.54913	SlogP: 2.5989	Reactive groups: 0

Topological Properties
Globularity: 0.0305415	Sterimol/B1: 2.22191	Sterimol/B2: 2.53506	Sterimol/B3: 3.56054
Sterimol/B4: 7.47233	Sterimol/L: 16.8355

Surface and Volume Properties
Accessible surface: 492.678	Positive charged surface: 321.345	Negative charged surface: 166.153	Volume: 258.25
Hydrophobic surface: 321.786	Hydrophilic surface: 170.892

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01118966
CHEMSTAR-ZINC04555428