MMsINC Database Search


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

MMsINC code: MMs00224376

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S₂

SMILES:

s1cc(nc1NC(=O)CSc1nc2c(cc1C)cc1OCOc1c2)C(C)(C)C

InChI:

InChI=1/C20H21N3O3S2/c1-11-5-12-6-14-15(26-10-25-14)7-13(12)21-18(11)27-9-17(24)23-19-22-16(8-28-19)20(2,3)4/h5-8H,9-10H2,1-4H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6152 kcal/mol

Physical Properties
Molecular Weight: 415.538 g/mol	logS: -5.80815	SlogP: 4.75672	Reactive groups: 0

Topological Properties
Globularity: 0.0161532	Sterimol/B1: 1.969	Sterimol/B2: 3.46446	Sterimol/B3: 3.67287
Sterimol/B4: 9.78499	Sterimol/L: 19.9025

Surface and Volume Properties
Accessible surface: 682.475	Positive charged surface: 424.544	Negative charged surface: 252.339	Volume: 373.625
Hydrophobic surface: 471.093	Hydrophilic surface: 211.382

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.