MMsINC Database Search


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

MMsINC code: MMs03143736

Type: Neutral
Formula: C₁₆H₁₇N₃OS₂

SMILES:

S(=O)(Cc1nccc(SCC)c1C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H17N3OS2/c1-3-21-15-8-9-17-14(11(15)2)10-22(20)16-18-12-6-4-5-7-13(12)19-16/h4-9H,3,10H2,1-2H3,(H,18,19)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5573 kcal/mol

Physical Properties
Molecular Weight: 331.464 g/mol	logS: -4.86825	SlogP: 3.95252	Reactive groups: 0

Topological Properties
Globularity: 0.0165047	Sterimol/B1: 3.0303	Sterimol/B2: 3.10257	Sterimol/B3: 3.26919
Sterimol/B4: 6.29864	Sterimol/L: 19.4162

Surface and Volume Properties
Accessible surface: 582.019	Positive charged surface: 370.466	Negative charged surface: 211.553	Volume: 303.75
Hydrophobic surface: 436.294	Hydrophilic surface: 145.725

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.