MMsINC Database Search


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MMsINC code: MMs01631578

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)N1CCc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.219 kcal/mol

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

Topological Properties
Globularity: 0.0375861	Sterimol/B1: 2.5168	Sterimol/B2: 2.64436	Sterimol/B3: 4.57651
Sterimol/B4: 5.90723	Sterimol/L: 17.2789

Surface and Volume Properties
Accessible surface: 545.95	Positive charged surface: 343.249	Negative charged surface: 202.701	Volume: 300.625
Hydrophobic surface: 458.443	Hydrophilic surface: 87.507

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.