MMsINC Database Search


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MMsINC code: MMs02433144

Type: Neutral
Formula: C₁₆H₁₄NO₂S+

SMILES:

s1c2c([n+](C)c1\C=C/c1cc(O)c(O)cc1)cccc2

InChI:

InChI=1/C16H13NO2S/c1-17-12-4-2-3-5-15(12)20-16(17)9-7-11-6-8-13(18)14(19)10-11/h2-10,19H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.851 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.29481	SlogP: 3.6666	Reactive groups: 0

Topological Properties
Globularity: 0.0761685	Sterimol/B1: 2.5707	Sterimol/B2: 3.39587	Sterimol/B3: 3.50201
Sterimol/B4: 7.53714	Sterimol/L: 13.8347

Surface and Volume Properties
Accessible surface: 487.81	Positive charged surface: 311.001	Negative charged surface: 176.809	Volume: 264.625
Hydrophobic surface: 360.385	Hydrophilic surface: 127.425

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.