MMsINC Database Search


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MMsINC code: MMs01019612

Type: Neutral
Formula: C₁₄H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1cc2CC(=O)Nc2cc1

InChI:

InChI=1/C14H18N2O3S/c17-14-9-10-8-12(6-7-13(10)15-14)20(18,19)16-11-4-2-1-3-5-11/h6-8,11,16H,1-5,9H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9752 kcal/mol

Physical Properties
Molecular Weight: 294.375 g/mol	logS: -3.07996	SlogP: 1.79217	Reactive groups: 0

Topological Properties
Globularity: 0.147262	Sterimol/B1: 3.40818	Sterimol/B2: 3.49374	Sterimol/B3: 4.60757
Sterimol/B4: 6.60959	Sterimol/L: 13.3458

Surface and Volume Properties
Accessible surface: 500.348	Positive charged surface: 323.963	Negative charged surface: 176.384	Volume: 264.125
Hydrophobic surface: 339.759	Hydrophilic surface: 160.589

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.