MMsINC Database Search


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

MMsINC code: MMs02851474

Type: Ionized
Formula: C₁₈H₂₂NO₃S+

SMILES:

S1(=O)(=O)c2c(cccc2)C(O)c2c(cccc2)C1CC[NH+](C)C

InChI:

InChI=1/C18H21NO3S/c1-19(2)12-11-17-13-7-3-4-8-14(13)18(20)15-9-5-6-10-16(15)23(17,21)22/h3-10,17-18,20H,11-12H2,1-2H3/p+1/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7355 kcal/mol

Physical Properties
Molecular Weight: 332.444 g/mol	logS: -3.26216	SlogP: 1.3223	Reactive groups: 0

Topological Properties
Globularity: 0.266203	Sterimol/B1: 2.29893	Sterimol/B2: 4.71989	Sterimol/B3: 6.51293
Sterimol/B4: 7.81602	Sterimol/L: 12.3964

Surface and Volume Properties
Accessible surface: 536.498	Positive charged surface: 346.255	Negative charged surface: 190.243	Volume: 315.625
Hydrophobic surface: 398.718	Hydrophilic surface: 137.78

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:

MMs02851473
PUBCHEM-ZINC02015000