MMsINC Database Search


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

MMsINC code: MMs00211847

Type: Neutral
Formula: C₂₀H₂₀N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccccc2OCC)cc1

InChI:

InChI=1/C20H20N4O4S/c1-3-28-18-7-5-4-6-17(18)19(25)23-15-8-10-16(11-9-15)29(26,27)24-20-21-13-12-14(2)22-20/h4-13H,3H2,1-2H3,(H,23,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8058 kcal/mol

Physical Properties
Molecular Weight: 412.47 g/mol	logS: -5.21229	SlogP: 3.23682	Reactive groups: 0

Topological Properties
Globularity: 0.0523832	Sterimol/B1: 2.99855	Sterimol/B2: 3.93397	Sterimol/B3: 4.78368
Sterimol/B4: 8.6715	Sterimol/L: 18.502

Surface and Volume Properties
Accessible surface: 690.819	Positive charged surface: 418.477	Negative charged surface: 272.342	Volume: 370.125
Hydrophobic surface: 526.788	Hydrophilic surface: 164.031

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.