MMsINC Database Search


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

MMsINC code: MMs01984210

Type: Neutral
Formula: C₁₆H₁₂N₂O₂S₃

SMILES:

S1\C(=C\c2sccc2)\C(=O)N(CC(=O)Nc2ccccc2)C1=S

InChI:

InChI=1/C16H12N2O2S3/c19-14(17-11-5-2-1-3-6-11)10-18-15(20)13(23-16(18)21)9-12-7-4-8-22-12/h1-9H,10H2,(H,17,19)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9891 kcal/mol

Physical Properties
Molecular Weight: 360.482 g/mol	logS: -6.04105	SlogP: 3.588	Reactive groups: 0

Topological Properties
Globularity: 0.0727038	Sterimol/B1: 2.41889	Sterimol/B2: 3.64576	Sterimol/B3: 5.67705
Sterimol/B4: 6.01888	Sterimol/L: 17.7391

Surface and Volume Properties
Accessible surface: 575.052	Positive charged surface: 252.431	Negative charged surface: 322.621	Volume: 308.25
Hydrophobic surface: 404.402	Hydrophilic surface: 170.65

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.