MMsINC Database Search


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MMsINC code: MMs02879477

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(=O)(=O)(N1CC1)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C14H16N2O2S/c1-15(2)13-7-3-6-12-11(13)5-4-8-14(12)19(17,18)16-9-10-16/h3-8H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.184 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -3.25257	SlogP: 1.9101	Reactive groups: 1

Topological Properties
Globularity: 0.124322	Sterimol/B1: 3.28686	Sterimol/B2: 4.36612	Sterimol/B3: 4.5932
Sterimol/B4: 5.52715	Sterimol/L: 13.5652

Surface and Volume Properties
Accessible surface: 489.896	Positive charged surface: 342.046	Negative charged surface: 139.701	Volume: 257.125
Hydrophobic surface: 426.118	Hydrophilic surface: 63.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.