MMsINC Database Search


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MMsINC code: MMs01589393

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCn2c(ccc2)C1C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C16H18N2O3S/c1-12-16-4-3-9-17(16)10-11-18(12)22(20,21)15-7-5-14(6-8-15)13(2)19/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1157 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -2.34481	SlogP: 2.8181	Reactive groups: 0

Topological Properties
Globularity: 0.21637	Sterimol/B1: 2.27523	Sterimol/B2: 4.44318	Sterimol/B3: 5.86941
Sterimol/B4: 6.46026	Sterimol/L: 13.6224

Surface and Volume Properties
Accessible surface: 523.35	Positive charged surface: 292.92	Negative charged surface: 230.43	Volume: 293.75
Hydrophobic surface: 388.616	Hydrophilic surface: 134.734

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.