MMsINC Database Search


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

MMsINC code: MMs00672093

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S₂

SMILES:

s1c2cc(NC(=O)CC)ccc2nc1SCC(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C20H21N3O3S2/c1-3-18(24)22-14-6-9-16-17(10-14)28-20(23-16)27-12-19(25)21-11-13-4-7-15(26-2)8-5-13/h4-10H,3,11-12H2,1-2H3,(H,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0699 kcal/mol

Physical Properties
Molecular Weight: 415.538 g/mol	logS: -6.0952	SlogP: 4.3283	Reactive groups: 0

Topological Properties
Globularity: 0.0204742	Sterimol/B1: 2.60102	Sterimol/B2: 4.72196	Sterimol/B3: 4.86392
Sterimol/B4: 5.36682	Sterimol/L: 24.0744

Surface and Volume Properties
Accessible surface: 729.309	Positive charged surface: 458.172	Negative charged surface: 271.137	Volume: 379.125
Hydrophobic surface: 543.318	Hydrophilic surface: 185.991

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.