MMsINC Database Search


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

MMsINC code: MMs02789034

Type: Neutral
Formula: C₁₃H₁₃NO₃S₂

SMILES:

S1\C(=C/c2cc(OCC)c(OC)cc2)\C(=O)NC1=S

InChI:

InChI=1/C13H13NO3S2/c1-3-17-10-6-8(4-5-9(10)16-2)7-11-12(15)14-13(18)19-11/h4-7H,3H2,1-2H3,(H,14,15,18)/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0343 kcal/mol

Physical Properties
Molecular Weight: 295.383 g/mol	logS: -4.77191	SlogP: 2.5827	Reactive groups: 0

Topological Properties
Globularity: 0.0243829	Sterimol/B1: 2.5686	Sterimol/B2: 2.7792	Sterimol/B3: 3.19071
Sterimol/B4: 7.94078	Sterimol/L: 15.5014

Surface and Volume Properties
Accessible surface: 521.367	Positive charged surface: 299.819	Negative charged surface: 221.547	Volume: 260.25
Hydrophobic surface: 295.908	Hydrophilic surface: 225.459

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.