MMsINC Database Search


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

MMsINC code: MMs01542188

Type: Neutral
Formula: C₁₆H₂₂N₃O₃S₂+

SMILES:

S(CC(=O)N(CC)C1CCS(=O)(=O)C1)c1[nH+]c2cc(ccc2[nH]1)C

InChI:

InChI=1/C16H21N3O3S2/c1-3-19(12-6-7-24(21,22)10-12)15(20)9-23-16-17-13-5-4-11(2)8-14(13)18-16/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H,17,18)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2542 kcal/mol

Physical Properties
Molecular Weight: 368.502 g/mol	logS: -4.73282	SlogP: 1.41812	Reactive groups: 0

Topological Properties
Globularity: 0.0479545	Sterimol/B1: 2.36559	Sterimol/B2: 3.26273	Sterimol/B3: 4.19079
Sterimol/B4: 6.6654	Sterimol/L: 18.0673

Surface and Volume Properties
Accessible surface: 603.342	Positive charged surface: 366.044	Negative charged surface: 237.298	Volume: 334.25
Hydrophobic surface: 392.529	Hydrophilic surface: 210.813

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs01542189
ENAMINE-ZINC04485904