MMsINC Database Search


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MMsINC code: MMs02851472

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8932 kcal/mol

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

Topological Properties
Globularity: 0.244012	Sterimol/B1: 4.15339	Sterimol/B2: 4.5822	Sterimol/B3: 4.93791
Sterimol/B4: 7.83061	Sterimol/L: 12.0718

Surface and Volume Properties
Accessible surface: 545.261	Positive charged surface: 348.542	Negative charged surface: 196.718	Volume: 315.625
Hydrophobic surface: 407.263	Hydrophilic surface: 137.998

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:

MMs02851471
PUBCHEM-ZINC02014999