MMsINC Database Search


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MMsINC code: MMs00265964

Type: Neutral
Formula: C₁₈H₁₆N₂OS

SMILES:

S(CC=C)C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0289 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -5.92731	SlogP: 4.56212	Reactive groups: 0

Topological Properties
Globularity: 0.0771069	Sterimol/B1: 3.59311	Sterimol/B2: 3.65958	Sterimol/B3: 4.39241
Sterimol/B4: 8.85254	Sterimol/L: 15.1289

Surface and Volume Properties
Accessible surface: 562.028	Positive charged surface: 324.368	Negative charged surface: 237.66	Volume: 300.25
Hydrophobic surface: 452.041	Hydrophilic surface: 109.987

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.