MMsINC Database Search


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MMsINC code: MMs00268225

Type: Neutral
Formula: C₁₈H₁₆N₂OS

SMILES:

S(CC=C)C1=Nc2c(cccc2)C(=O)N1c1ccccc1C

InChI:

InChI=1/C18H16N2OS/c1-3-12-22-18-19-15-10-6-5-9-14(15)17(21)20(18)16-11-7-4-8-13(16)2/h3-11H,1,12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.283 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -5.61386	SlogP: 4.56212	Reactive groups: 0

Topological Properties
Globularity: 0.172246	Sterimol/B1: 2.12599	Sterimol/B2: 3.06581	Sterimol/B3: 6.27442
Sterimol/B4: 9.15091	Sterimol/L: 13.8898

Surface and Volume Properties
Accessible surface: 548.607	Positive charged surface: 305.397	Negative charged surface: 243.21	Volume: 300.5
Hydrophobic surface: 446.397	Hydrophilic surface: 102.21

Pharmacophoric Properties
Hydrogen bond donors: 0	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.