MMsINC Database Search


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MMsINC code: MMs03179649

Type: Neutral
Formula: C₁₄H₁₃NO₂S

SMILES:

S1(=O)(=O)CC(Nc2c3c(ccc2)cccc3)C=C1

InChI:

InChI=1/C14H13NO2S/c16-18(17)9-8-12(10-18)15-14-7-3-5-11-4-1-2-6-13(11)14/h1-9,12,15H,10H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6579 kcal/mol

Physical Properties
Molecular Weight: 259.329 g/mol	logS: -3.5918	SlogP: 2.5624	Reactive groups: 0

Topological Properties
Globularity: 0.0636389	Sterimol/B1: 3.3848	Sterimol/B2: 3.51024	Sterimol/B3: 3.75482
Sterimol/B4: 6.38943	Sterimol/L: 13.7917

Surface and Volume Properties
Accessible surface: 459.332	Positive charged surface: 214.865	Negative charged surface: 233.396	Volume: 236.875
Hydrophobic surface: 363.306	Hydrophilic surface: 96.026

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.