MMsINC Database Search


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MMsINC code: MMs00489133

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(CC(=O)Nc1cc(C)c(cc1)C)c1oc2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8046 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -6.5823	SlogP: 4.17544	Reactive groups: 0

Topological Properties
Globularity: 0.0111159	Sterimol/B1: 2.47604	Sterimol/B2: 2.99359	Sterimol/B3: 3.09872
Sterimol/B4: 4.87719	Sterimol/L: 19.4479

Surface and Volume Properties
Accessible surface: 579.708	Positive charged surface: 326.727	Negative charged surface: 252.981	Volume: 295.125
Hydrophobic surface: 452.304	Hydrophilic surface: 127.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.