MMsINC Database Search


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MMsINC code: MMs00109084

Type: Neutral
Formula: C₁₈H₁₈N₂OS

SMILES:

s1cccc1CNC(=O)\C(=C/c1ccc(cc1)C(C)C)\C#N

InChI:

InChI=1/C18H18N2OS/c1-13(2)15-7-5-14(6-8-15)10-16(11-19)18(21)20-12-17-4-3-9-22-17/h3-10,13H,12H2,1-2H3,(H,20,21)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5413 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -5.50272	SlogP: 4.36128	Reactive groups: 0

Topological Properties
Globularity: 0.0572818	Sterimol/B1: 2.21038	Sterimol/B2: 2.96517	Sterimol/B3: 4.12458
Sterimol/B4: 8.26637	Sterimol/L: 16.8348

Surface and Volume Properties
Accessible surface: 584.355	Positive charged surface: 325.927	Negative charged surface: 258.428	Volume: 308.875
Hydrophobic surface: 443.691	Hydrophilic surface: 140.664

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.