MMsINC Database Search


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

MMsINC code: MMs00691796

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

S(CC(=O)c1ccc(cc1C)C)C=1NC(=O)CC(C=1C#N)c1occc1

InChI:

InChI=1/C20H18N2O3S/c1-12-5-6-14(13(2)8-12)17(23)11-26-20-16(10-21)15(9-19(24)22-20)18-4-3-7-25-18/h3-8,15H,9,11H2,1-2H3,(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1787 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -6.30263	SlogP: 3.85122	Reactive groups: 0

Topological Properties
Globularity: 0.0639527	Sterimol/B1: 2.48911	Sterimol/B2: 4.32733	Sterimol/B3: 4.46292
Sterimol/B4: 7.62663	Sterimol/L: 17.6857

Surface and Volume Properties
Accessible surface: 629.903	Positive charged surface: 327.342	Negative charged surface: 302.561	Volume: 341.125
Hydrophobic surface: 460.169	Hydrophilic surface: 169.734

Pharmacophoric Properties
Hydrogen bond donors: 1	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.