MMsINC Database Search


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MMsINC code: MMs00654082

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

S(C)c1ccccc1NC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C18H16N2O2S/c1-12-16(17(20-22-12)13-8-4-3-5-9-13)18(21)19-14-10-6-7-11-15(14)23-2/h3-11H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6104 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -5.73119	SlogP: 4.62422	Reactive groups: 0

Topological Properties
Globularity: 0.128304	Sterimol/B1: 2.42453	Sterimol/B2: 3.34881	Sterimol/B3: 5.03848
Sterimol/B4: 8.93403	Sterimol/L: 14.7634

Surface and Volume Properties
Accessible surface: 561.469	Positive charged surface: 277.41	Negative charged surface: 284.059	Volume: 308.375
Hydrophobic surface: 476.92	Hydrophilic surface: 84.549

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.