MMsINC Database Search


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MMsINC code: MMs01995999

Type: Neutral
Formula: C₁₄H₁₅N₂O₃S+

SMILES:

S(=O)(=O)(\N=C(\O)/C[n+]1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C14H14N2O3S/c1-12-5-7-13(8-6-12)20(18,19)15-14(17)11-16-9-3-2-4-10-16/h2-10H,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3515 kcal/mol

Physical Properties
Molecular Weight: 291.351 g/mol	logS: -2.60784	SlogP: 1.89432	Reactive groups: 0

Topological Properties
Globularity: 0.0422783	Sterimol/B1: 3.04501	Sterimol/B2: 3.88941	Sterimol/B3: 3.95381
Sterimol/B4: 4.45925	Sterimol/L: 16.0501

Surface and Volume Properties
Accessible surface: 506.819	Positive charged surface: 286.943	Negative charged surface: 219.876	Volume: 264.875
Hydrophobic surface: 378.613	Hydrophilic surface: 128.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.