MMsINC Database Search


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

MMsINC code: MMs01030643

Type: Neutral
Formula: C₁₈H₁₄N₂O₃S₂

SMILES:

s1c-2c(cc1C(=O)NCc1cccnc1)CS(=O)(=O)c1c-2cccc1

InChI:

InChI=1/C18H14N2O3S2/c21-18(20-10-12-4-3-7-19-9-12)15-8-13-11-25(22,23)16-6-2-1-5-14(16)17(13)24-15/h1-9H,10-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7489 kcal/mol

Physical Properties
Molecular Weight: 370.453 g/mol	logS: -4.50571	SlogP: 3.5602	Reactive groups: 0

Topological Properties
Globularity: 0.0392918	Sterimol/B1: 2.52471	Sterimol/B2: 3.32309	Sterimol/B3: 4.28582
Sterimol/B4: 7.76948	Sterimol/L: 16.6838

Surface and Volume Properties
Accessible surface: 588.57	Positive charged surface: 313.396	Negative charged surface: 275.174	Volume: 318
Hydrophobic surface: 456.271	Hydrophilic surface: 132.299

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.