MMsINC Database Search


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

MMsINC code: MMs01003376

Type: Neutral
Formula: C₂₀H₂₀N₄O₃S

SMILES:

S(=O)(=O)(N1CCn2c3c(nc12)cccc3)c1cc2CC(N(c2cc1)C(=O)C)C

InChI:

InChI=1/C20H20N4O3S/c1-13-11-15-12-16(7-8-18(15)24(13)14(2)25)28(26,27)23-10-9-22-19-6-4-3-5-17(19)21-20(22)23/h3-8,12-13H,9-11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9308 kcal/mol

Physical Properties
Molecular Weight: 396.471 g/mol	logS: -4.80113	SlogP: 2.80907	Reactive groups: 0

Topological Properties
Globularity: 0.0869721	Sterimol/B1: 3.66	Sterimol/B2: 4.08832	Sterimol/B3: 4.89231
Sterimol/B4: 6.93627	Sterimol/L: 16.9756

Surface and Volume Properties
Accessible surface: 625.977	Positive charged surface: 377.207	Negative charged surface: 248.77	Volume: 353.875
Hydrophobic surface: 492.219	Hydrophilic surface: 133.758

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.