MMsINC Database Search


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

MMsINC code: MMs01385818

Type: Neutral
Formula: C₁₉H₂₂N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(O)c1ccccc1)c1ccccc1C#N

InChI:

InChI=1/C19H21N3O3S/c20-14-17-8-4-5-9-19(17)26(24,25)22-12-10-21(11-13-22)15-18(23)16-6-2-1-3-7-16/h1-9,18,23H,10-13,15H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0223 kcal/mol

Physical Properties
Molecular Weight: 372.469 g/mol	logS: -3.23707	SlogP: 0.276584	Reactive groups: 0

Topological Properties
Globularity: 0.0828519	Sterimol/B1: 2.93825	Sterimol/B2: 4.40484	Sterimol/B3: 4.52759
Sterimol/B4: 5.73879	Sterimol/L: 18.0234

Surface and Volume Properties
Accessible surface: 615.708	Positive charged surface: 368.03	Negative charged surface: 247.678	Volume: 351.625
Hydrophobic surface: 464.225	Hydrophilic surface: 151.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

MMs01385819
ENAMINE-ZINC03345218