MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01638701

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

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

InChI:

InChI=1/C20H18N2O3S/c1-12-16(18(23)14-6-4-3-5-7-14)17(22-20(26)21-12)13-8-10-15(11-9-13)19(24)25-2/h3-11,17H,1-2H3,(H2,21,22,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.725 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -5.80701	SlogP: 3.2444	Reactive groups: 1

Topological Properties
Globularity: 0.145637	Sterimol/B1: 2.1832	Sterimol/B2: 4.98064	Sterimol/B3: 6.35654
Sterimol/B4: 8.19355	Sterimol/L: 15.0603

Surface and Volume Properties
Accessible surface: 613.384	Positive charged surface: 339.662	Negative charged surface: 273.722	Volume: 342.125
Hydrophobic surface: 439.298	Hydrophilic surface: 174.086

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.