MMsINC Database Search


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

MMsINC code: MMs00963183

Type: Neutral
Formula: C₂₀H₂₀N₄O₂S

SMILES:

s1c2c(N(CCN(C)C)C(=O)N(Cc3ncccc3)C2=O)c2c1cccc2

InChI:

InChI=1/C20H20N4O2S/c1-22(2)11-12-23-17-15-8-3-4-9-16(15)27-18(17)19(25)24(20(23)26)13-14-7-5-6-10-21-14/h3-10H,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6506 kcal/mol

Physical Properties
Molecular Weight: 380.472 g/mol	logS: -3.93984	SlogP: 3.7067	Reactive groups: 0

Topological Properties
Globularity: 0.0959205	Sterimol/B1: 3.06094	Sterimol/B2: 3.3067	Sterimol/B3: 4.36742
Sterimol/B4: 9.29917	Sterimol/L: 14.749

Surface and Volume Properties
Accessible surface: 614.86	Positive charged surface: 409.921	Negative charged surface: 200.57	Volume: 352.5
Hydrophobic surface: 547.557	Hydrophilic surface: 67.303

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00963184
CHEMDIV-ZINC04906612