MMsINC Database Search


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

MMsINC code: MMs00529269

Type: Neutral
Formula: C₁₈H₂₃N₂O₃S+

SMILES:

S(O)(=O)(=O)CCC[n+]1ccc(cc1)\C=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H22N2O3S/c1-19(2)18-8-6-16(7-9-18)4-5-17-10-13-20(14-11-17)12-3-15-24(21,22)23/h4-11,13-14H,3,12,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8427 kcal/mol

Physical Properties
Molecular Weight: 347.459 g/mol	logS: -3.02027	SlogP: 2.1891	Reactive groups: 0

Topological Properties
Globularity: 0.0267753	Sterimol/B1: 2.72238	Sterimol/B2: 3.67658	Sterimol/B3: 3.80114
Sterimol/B4: 5.3404	Sterimol/L: 21.5102

Surface and Volume Properties
Accessible surface: 632.731	Positive charged surface: 416.786	Negative charged surface: 215.945	Volume: 333.625
Hydrophobic surface: 476.742	Hydrophilic surface: 155.989

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

MMs00529270
CHEMBLOCK-ZINC02028690