MMsINC Database Search


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

MMsINC code: MMs01311584

Type: Neutral
Formula: C₁₉H₁₆N₄O₂S₂

SMILES:

s1c2cc(OC)ccc2nc1NC(=O)CSc1[nH]c(cn1)-c1ccccc1

InChI:

InChI=1/C19H16N4O2S2/c1-25-13-7-8-14-16(9-13)27-19(21-14)23-17(24)11-26-18-20-10-15(22-18)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,20,22)(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8991 kcal/mol

Physical Properties
Molecular Weight: 396.495 g/mol	logS: -7.34108	SlogP: 4.4258	Reactive groups: 0

Topological Properties
Globularity: 0.00169883	Sterimol/B1: 2.37616	Sterimol/B2: 2.37628	Sterimol/B3: 3.30295
Sterimol/B4: 5.73609	Sterimol/L: 24.4469

Surface and Volume Properties
Accessible surface: 675.607	Positive charged surface: 403.816	Negative charged surface: 271.792	Volume: 355.75
Hydrophobic surface: 506.472	Hydrophilic surface: 169.135

Pharmacophoric Properties
Hydrogen bond donors: 3	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.