MMsINC Database Search


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MMsINC code: MMs00788001

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

S=C1NC(C(C(OC)=O)=C(N1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H16N2O2S/c1-22-17(21)14-15(12-8-4-2-5-9-12)19-18(23)20-16(14)13-10-6-3-7-11-13/h2-11,15H,1H3,(H2,19,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8924 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -5.49474	SlogP: 2.8852	Reactive groups: 0

Topological Properties
Globularity: 0.175994	Sterimol/B1: 1.969	Sterimol/B2: 2.52577	Sterimol/B3: 5.43318
Sterimol/B4: 10.3925	Sterimol/L: 13.8169

Surface and Volume Properties
Accessible surface: 547.089	Positive charged surface: 322.557	Negative charged surface: 224.532	Volume: 302.875
Hydrophobic surface: 421.033	Hydrophilic surface: 126.056

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.