MMsINC Database Search


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

MMsINC code: MMs02512028

Type: Neutral
Formula: C₂₀H₁₈N₄O₃S

SMILES:

S1(=O)(=O)N(c2ccccc2)C(=Nc2c1cncc2)NCc1ccccc1OC

InChI:

InChI=1/C20H18N4O3S/c1-27-18-10-6-5-7-15(18)13-22-20-23-17-11-12-21-14-19(17)28(25,26)24(20)16-8-3-2-4-9-16/h2-12,14H,13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6912 kcal/mol

Physical Properties
Molecular Weight: 394.455 g/mol	logS: -4.20242	SlogP: 3.3428	Reactive groups: 0

Topological Properties
Globularity: 0.188562	Sterimol/B1: 2.3696	Sterimol/B2: 5.15616	Sterimol/B3: 6.66863
Sterimol/B4: 6.84541	Sterimol/L: 15.3167

Surface and Volume Properties
Accessible surface: 622.392	Positive charged surface: 390.478	Negative charged surface: 231.914	Volume: 355.25
Hydrophobic surface: 532.332	Hydrophilic surface: 90.06

Pharmacophoric Properties
Hydrogen bond donors: 1	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.