MMsINC Database Search


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MMsINC code: MMs00572158

Type: Neutral
Formula: C₁₈H₁₄N₂OS

SMILES:

s1cccc1C(=O)Nc1cc(ccc1)\C=C\c1ccncc1

InChI:

InChI=1/C18H14N2OS/c21-18(17-5-2-12-22-17)20-16-4-1-3-15(13-16)7-6-14-8-10-19-11-9-14/h1-13H,(H,20,21)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0259 kcal/mol

Physical Properties
Molecular Weight: 306.389 g/mol	logS: -4.77758	SlogP: 4.5658	Reactive groups: 0

Topological Properties
Globularity: 0.00815582	Sterimol/B1: 2.52139	Sterimol/B2: 2.53922	Sterimol/B3: 3.14055
Sterimol/B4: 8.54601	Sterimol/L: 18.611

Surface and Volume Properties
Accessible surface: 559.113	Positive charged surface: 294.772	Negative charged surface: 264.341	Volume: 292
Hydrophobic surface: 502.383	Hydrophilic surface: 56.73

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.