MMsINC Database Search


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MMsINC code: MMs00611585

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(CC(=O)c1ccc(O)cc1)c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C17H16N2O2S/c1-10-7-14-15(8-11(10)2)19-17(18-14)22-9-16(21)12-3-5-13(20)6-4-12/h3-8,20H,9H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4768 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -6.11286	SlogP: 3.86034	Reactive groups: 0

Topological Properties
Globularity: 0.00606809	Sterimol/B1: 2.31928	Sterimol/B2: 2.56884	Sterimol/B3: 4.53455
Sterimol/B4: 4.78001	Sterimol/L: 17.8014

Surface and Volume Properties
Accessible surface: 570.498	Positive charged surface: 322.392	Negative charged surface: 248.106	Volume: 293.25
Hydrophobic surface: 399.086	Hydrophilic surface: 171.412

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.