MMsINC Database Search


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

MMsINC code: MMs00923553

Type: Neutral
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S(=O)(Cc1nc(oc1C)-c1ccc(cc1)CC)CC(=O)NCc1cccnc1

InChI:

InChI=1/C21H23N3O3S/c1-3-16-6-8-18(9-7-16)21-24-19(15(2)27-21)13-28(26)14-20(25)23-12-17-5-4-10-22-11-17/h4-11H,3,12-14H2,1-2H3,(H,23,25)/t28-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8248 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -5.25706	SlogP: 3.70529	Reactive groups: 0

Topological Properties
Globularity: 0.0243338	Sterimol/B1: 2.21972	Sterimol/B2: 2.48618	Sterimol/B3: 4.58922
Sterimol/B4: 8.59604	Sterimol/L: 23.3446

Surface and Volume Properties
Accessible surface: 715.755	Positive charged surface: 483.017	Negative charged surface: 232.738	Volume: 379
Hydrophobic surface: 573.047	Hydrophilic surface: 142.708

Pharmacophoric Properties
Hydrogen bond donors: 1	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.