MMsINC Database Search


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

MMsINC code: MMs01651633

Type: Neutral
Formula: C₂₀H₂₇N₂O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(O)c1ccccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H26N2O3S/c1-16-8-9-19(14-17(16)2)26(24,25)22-12-10-21(11-13-22)15-20(23)18-6-4-3-5-7-18/h3-9,14,20,23H,10-13,15H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8317 kcal/mol

Physical Properties
Molecular Weight: 375.513 g/mol	logS: -3.83398	SlogP: 1.02174	Reactive groups: 0

Topological Properties
Globularity: 0.153623	Sterimol/B1: 2.03324	Sterimol/B2: 3.25709	Sterimol/B3: 5.24015
Sterimol/B4: 8.57906	Sterimol/L: 15.1299

Surface and Volume Properties
Accessible surface: 623.922	Positive charged surface: 400.015	Negative charged surface: 223.908	Volume: 367.125
Hydrophobic surface: 514.408	Hydrophilic surface: 109.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01651634
ENAMINE-ZINC06051813