MMsINC Database Search


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MMsINC code: MMs02281977

Type: Ionized
Formula: C₁₈H₂₂NO₂S+

SMILES:

S(C(C(OCC[NH+](C)C)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H21NO2S/c1-19(2)13-14-21-18(20)17(15-9-5-3-6-10-15)22-16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4932 kcal/mol

Physical Properties
Molecular Weight: 316.445 g/mol	logS: -4.45585	SlogP: 2.3032	Reactive groups: 0

Topological Properties
Globularity: 0.191688	Sterimol/B1: 3.14723	Sterimol/B2: 3.63981	Sterimol/B3: 4.76337
Sterimol/B4: 7.51093	Sterimol/L: 13.3672

Surface and Volume Properties
Accessible surface: 576.949	Positive charged surface: 394.506	Negative charged surface: 182.443	Volume: 326.125
Hydrophobic surface: 484.17	Hydrophilic surface: 92.779

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs02281976
NCID-ZINC01639802