MMsINC Database Search


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

MMsINC code: MMs00240536

Type: Neutral
Formula: C₂₁H₁₆N₄O₂S

SMILES:

s1c2nc3c(cc(cc3)C)cc2c(N)c1C(=O)N1CC(=O)Nc2c1cccc2

InChI:

InChI=1/C21H16N4O2S/c1-11-6-7-14-12(8-11)9-13-18(22)19(28-20(13)24-14)21(27)25-10-17(26)23-15-4-2-3-5-16(15)25/h2-9H,10,22H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.708 kcal/mol

Physical Properties
Molecular Weight: 388.451 g/mol	logS: -6.801	SlogP: 3.93902	Reactive groups: 0

Topological Properties
Globularity: 0.0382422	Sterimol/B1: 2.74834	Sterimol/B2: 3.69272	Sterimol/B3: 4.31191
Sterimol/B4: 5.33993	Sterimol/L: 19.5621

Surface and Volume Properties
Accessible surface: 609.052	Positive charged surface: 329.185	Negative charged surface: 268.384	Volume: 343.625
Hydrophobic surface: 435.194	Hydrophilic surface: 173.858

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.