MMsINC Database Search


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MMsINC code: MMs01067899

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C)c1cc2CC(=O)Nc2cc1

InChI:

InChI=1/C16H16N2O3S/c1-11-2-4-12(5-3-11)10-17-22(20,21)14-6-7-15-13(8-14)9-16(19)18-15/h2-8,17H,9-10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1584 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -3.85064	SlogP: 2.23449	Reactive groups: 0

Topological Properties
Globularity: 0.0945419	Sterimol/B1: 3.40147	Sterimol/B2: 3.72654	Sterimol/B3: 4.11505
Sterimol/B4: 6.34397	Sterimol/L: 16.7149

Surface and Volume Properties
Accessible surface: 555.523	Positive charged surface: 311.952	Negative charged surface: 243.571	Volume: 282.75
Hydrophobic surface: 386.571	Hydrophilic surface: 168.952

Pharmacophoric Properties
Hydrogen bond donors: 2	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.