MMsINC Database Search


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MMsINC code: MMs03803048

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

S1\C(=C\C=C\c2occc2)\C(=O)N=C1Nc1ccccc1CC

InChI:

InChI=1/C18H16N2O2S/c1-2-13-7-3-4-10-15(13)19-18-20-17(21)16(23-18)11-5-8-14-9-6-12-22-14/h3-12H,2H2,1H3,(H,19,20,21)/b8-5+,16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7548 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -5.94237	SlogP: 4.48057	Reactive groups: 0

Topological Properties
Globularity: 0.0122328	Sterimol/B1: 2.07546	Sterimol/B2: 2.57239	Sterimol/B3: 3.49108
Sterimol/B4: 7.7306	Sterimol/L: 18.7987

Surface and Volume Properties
Accessible surface: 595.249	Positive charged surface: 301.484	Negative charged surface: 293.765	Volume: 307.25
Hydrophobic surface: 460.137	Hydrophilic surface: 135.112

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.