MMsINC Database Search


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

MMsINC code: MMs02851440

Type: Ionized
Formula: C₁₉H₂₄NO₃S+

SMILES:

S1(=O)(=O)c2c(cccc2)C(O)c2c(cccc2)C1CCC[NH+](C)C

InChI:

InChI=1/C19H23NO3S/c1-20(2)13-7-12-17-14-8-3-4-9-15(14)19(21)16-10-5-6-11-18(16)24(17,22)23/h3-6,8-11,17,19,21H,7,12-13H2,1-2H3/p+1/t17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1423 kcal/mol

Physical Properties
Molecular Weight: 346.471 g/mol	logS: -3.46393	SlogP: 1.7124	Reactive groups: 0

Topological Properties
Globularity: 0.172048	Sterimol/B1: 4.08146	Sterimol/B2: 4.70815	Sterimol/B3: 6.20601
Sterimol/B4: 6.42436	Sterimol/L: 13.6382

Surface and Volume Properties
Accessible surface: 576.231	Positive charged surface: 380.825	Negative charged surface: 195.405	Volume: 334.375
Hydrophobic surface: 436.911	Hydrophilic surface: 139.32

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

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:

Parent related molecule:

MMs02851439
PUBCHEM-ZINC02014983