MMsINC Database Search


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MMsINC code: MMs00476203

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

S1CC(N2C1c1c(cccc1)C2=O)C(=O)NCc1ccccc1

InChI:

InChI=1/C18H16N2O2S/c21-16(19-10-12-6-2-1-3-7-12)15-11-23-18-14-9-5-4-8-13(14)17(22)20(15)18/h1-9,15,18H,10-11H2,(H,19,21)/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5859 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -4.50934	SlogP: 2.9347	Reactive groups: 0

Topological Properties
Globularity: 0.0403489	Sterimol/B1: 3.6923	Sterimol/B2: 3.76497	Sterimol/B3: 3.90724
Sterimol/B4: 4.60742	Sterimol/L: 18.2016

Surface and Volume Properties
Accessible surface: 565.398	Positive charged surface: 310.75	Negative charged surface: 254.648	Volume: 303.75
Hydrophobic surface: 444.637	Hydrophilic surface: 120.761

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

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.