MMsINC Database Search


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

MMsINC code: MMs03420117

Type: Neutral
Formula: C₁₉H₁₅N₃O₂S₂

SMILES:

S1\C(=C/C=C\c2ccccc2)\C(=O)N(CC(=O)Nc2cccnc2)C1=S

InChI:

InChI=1/C19H15N3O2S2/c23-17(21-15-9-5-11-20-12-15)13-22-18(24)16(26-19(22)25)10-4-8-14-6-2-1-3-7-14/h1-12H,13H2,(H,21,23)/b8-4-,16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.979 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -5.79551	SlogP: 3.4777	Reactive groups: 0

Topological Properties
Globularity: 0.0876172	Sterimol/B1: 2.35947	Sterimol/B2: 3.04948	Sterimol/B3: 5.27478
Sterimol/B4: 8.80256	Sterimol/L: 17.2509

Surface and Volume Properties
Accessible surface: 630.302	Positive charged surface: 330.748	Negative charged surface: 299.554	Volume: 340.25
Hydrophobic surface: 437.137	Hydrophilic surface: 193.165

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.