MMsINC Database Search


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MMsINC code: MMs01237863

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)N1CCc2c1cccc2

InChI:

InChI=1/C17H18N2O3S/c1-18(2)23(21,22)15-8-5-7-14(12-15)17(20)19-11-10-13-6-3-4-9-16(13)19/h3-9,12H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.242 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -3.34631	SlogP: 2.13977	Reactive groups: 0

Topological Properties
Globularity: 0.0472149	Sterimol/B1: 2.6523	Sterimol/B2: 2.84303	Sterimol/B3: 4.51013
Sterimol/B4: 7.1834	Sterimol/L: 16.6225

Surface and Volume Properties
Accessible surface: 551.39	Positive charged surface: 345.269	Negative charged surface: 206.121	Volume: 300.25
Hydrophobic surface: 464.336	Hydrophilic surface: 87.054

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.