MMsINC Database Search


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MMsINC code: MMs00075417

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C17H18N2O3S/c1-13(20)19-11-10-14-12-16(8-9-17(14)19)23(21,22)18(2)15-6-4-3-5-7-15/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)=72.02 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -3.40963	SlogP: 2.42067	Reactive groups: 0

Topological Properties
Globularity: 0.0840222	Sterimol/B1: 2.69932	Sterimol/B2: 3.4754	Sterimol/B3: 4.35287
Sterimol/B4: 6.42839	Sterimol/L: 15.4301

Surface and Volume Properties
Accessible surface: 550.443	Positive charged surface: 337.501	Negative charged surface: 212.942	Volume: 304.375
Hydrophobic surface: 465.694	Hydrophilic surface: 84.749

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.