MMsINC Database Search


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MMsINC code: MMs02351248

Type: Neutral
Formula: C₁₅H₁₆N₂O₃S

SMILES:

S(=O)(=O)(NC(=O)Nc1c(cccc1C)C)c1ccccc1

InChI:

InChI=1/C15H16N2O3S/c1-11-7-6-8-12(2)14(11)16-15(18)17-21(19,20)13-9-4-3-5-10-13/h3-10H,1-2H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7571 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -3.79608	SlogP: 2.81384	Reactive groups: 0

Topological Properties
Globularity: 0.157114	Sterimol/B1: 2.4974	Sterimol/B2: 2.50183	Sterimol/B3: 5.67666
Sterimol/B4: 6.84437	Sterimol/L: 13.5742

Surface and Volume Properties
Accessible surface: 517.335	Positive charged surface: 278.49	Negative charged surface: 238.845	Volume: 277.75
Hydrophobic surface: 412.631	Hydrophilic surface: 104.704

Pharmacophoric Properties
Hydrogen bond donors: 2	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.