MMsINC Database Search


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MMsINC code: MMs00065812

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

S1CC(=O)N(C12c1c(NC2=O)cccc1)c1ccc(cc1C)C

InChI:

InChI=1/C18H16N2O2S/c1-11-7-8-15(12(2)9-11)20-16(21)10-23-18(20)13-5-3-4-6-14(13)19-17(18)22/h3-9H,10H2,1-2H3,(H,19,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.59 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -5.43088	SlogP: 3.49984	Reactive groups: 0

Topological Properties
Globularity: 0.255096	Sterimol/B1: 2.68063	Sterimol/B2: 3.2889	Sterimol/B3: 4.92579
Sterimol/B4: 7.8359	Sterimol/L: 12.1678

Surface and Volume Properties
Accessible surface: 518.525	Positive charged surface: 286.906	Negative charged surface: 231.619	Volume: 298.125
Hydrophobic surface: 399.102	Hydrophilic surface: 119.423

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.