MMsINC Database Search


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

MMsINC code: MMs02559447

Type: Neutral
Formula: C₁₆H₁₁NO₃S₂

SMILES:

S1\C(=C\c2cc(O)ccc2)\C(=O)N(c2cc(O)ccc2)C1=S

InChI:

InChI=1/C16H11NO3S2/c18-12-5-1-3-10(7-12)8-14-15(20)17(16(21)22-14)11-4-2-6-13(19)9-11/h1-9,18-19H/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8259 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -5.33791	SlogP: 3.5036	Reactive groups: 0

Topological Properties
Globularity: 0.100648	Sterimol/B1: 2.43465	Sterimol/B2: 2.61473	Sterimol/B3: 4.70613
Sterimol/B4: 7.36724	Sterimol/L: 14.2683

Surface and Volume Properties
Accessible surface: 540.606	Positive charged surface: 257.259	Negative charged surface: 283.346	Volume: 284.25
Hydrophobic surface: 308.799	Hydrophilic surface: 231.807

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.