MMsINC Database Search


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MMsINC code: MMs01365676

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

S=C1NC(C(C(=O)c2ccccc2)C(N1)=C)c1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7125 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -4.79327	SlogP: 3.0193	Reactive groups: 1

Topological Properties
Globularity: 0.154109	Sterimol/B1: 2.45574	Sterimol/B2: 4.1598	Sterimol/B3: 6.00356
Sterimol/B4: 6.73992	Sterimol/L: 15.3907

Surface and Volume Properties
Accessible surface: 540.735	Positive charged surface: 276.758	Negative charged surface: 263.977	Volume: 303
Hydrophobic surface: 338.388	Hydrophilic surface: 202.347

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.