MMsINC Database Search


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

MMsINC code: MMs00983260

Type: Neutral
Formula: C₁₉H₁₇NO₂S₂

SMILES:

s1c2-c3c(OCc2cc1C(=O)NCCc1ccsc1)cccc3C

InChI:

InChI=1/C19H17NO2S2/c1-12-3-2-4-15-17(12)18-14(10-22-15)9-16(24-18)19(21)20-7-5-13-6-8-23-11-13/h2-4,6,8-9,11H,5,7,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2978 kcal/mol

Physical Properties
Molecular Weight: 355.482 g/mol	logS: -5.86268	SlogP: 4.91629	Reactive groups: 0

Topological Properties
Globularity: 0.0258525	Sterimol/B1: 2.34047	Sterimol/B2: 3.1394	Sterimol/B3: 4.07955
Sterimol/B4: 7.60909	Sterimol/L: 19.2961

Surface and Volume Properties
Accessible surface: 602.017	Positive charged surface: 324.277	Negative charged surface: 277.74	Volume: 326.625
Hydrophobic surface: 530.901	Hydrophilic surface: 71.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.