MMsINC Database Search


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

MMsINC code: MMs01855844

Type: Neutral
Formula: C₂₀H₂₀N₄O₃S₂

SMILES:

S(CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1)c1ccc(cc1)C

InChI:

InChI=1/C20H20N4O3S2/c1-14-3-7-17(8-4-14)28-13-19(25)23-16-5-9-18(10-6-16)29(26,27)24-20-21-12-11-15(2)22-20/h3-12H,13H2,1-2H3,(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)=44.7557 kcal/mol

Physical Properties
Molecular Weight: 428.537 g/mol	logS: -6.35646	SlogP: 3.62504	Reactive groups: 0

Topological Properties
Globularity: 0.03397	Sterimol/B1: 3.60216	Sterimol/B2: 3.96558	Sterimol/B3: 4.22796
Sterimol/B4: 7.19515	Sterimol/L: 21.7442

Surface and Volume Properties
Accessible surface: 709.951	Positive charged surface: 402.574	Negative charged surface: 307.378	Volume: 381.625
Hydrophobic surface: 521.45	Hydrophilic surface: 188.501

Pharmacophoric Properties
Hydrogen bond donors: 2	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.