MMsINC Database Search


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MMsINC code: MMs00576818

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc2CC(=O)N(c2cc1)C

InChI:

InChI=1/C16H16N2O3S/c1-17-15-9-8-14(10-12(15)11-16(17)19)22(20,21)18(2)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3074 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -3.40227	SlogP: 2.03057	Reactive groups: 0

Topological Properties
Globularity: 0.100748	Sterimol/B1: 2.21698	Sterimol/B2: 3.69684	Sterimol/B3: 4.18882
Sterimol/B4: 6.71109	Sterimol/L: 14.8634

Surface and Volume Properties
Accessible surface: 531.268	Positive charged surface: 336.634	Negative charged surface: 194.634	Volume: 286.5
Hydrophobic surface: 433.643	Hydrophilic surface: 97.625

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.