MMsINC Database Search


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

MMsINC code: MMs00200148

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S₂

SMILES:

s1c2cc(NC(=O)C)ccc2nc1SCC(=O)Nc1ccccc1OC

InChI:

InChI=1/C18H17N3O3S2/c1-11(22)19-12-7-8-14-16(9-12)26-18(21-14)25-10-17(23)20-13-5-3-4-6-15(13)24-2/h3-9H,10H2,1-2H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7743 kcal/mol

Physical Properties
Molecular Weight: 387.484 g/mol	logS: -5.94939	SlogP: 3.9941	Reactive groups: 0

Topological Properties
Globularity: 0.00635472	Sterimol/B1: 2.28415	Sterimol/B2: 3.15797	Sterimol/B3: 4.56378
Sterimol/B4: 5.34156	Sterimol/L: 21.5768

Surface and Volume Properties
Accessible surface: 653.48	Positive charged surface: 391.49	Negative charged surface: 261.99	Volume: 342.75
Hydrophobic surface: 498.379	Hydrophilic surface: 155.101

Pharmacophoric Properties
Hydrogen bond donors: 2	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.