MMsINC Database Search


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MMsINC code: MMs02609746

Type: Ionized
Formula: C₁₈H₂₄NO₃S+

SMILES:

S(=O)(=O)(C)c1ccc(OC(CC[NH+](C)C)c2ccccc2)cc1

InChI:

InChI=1/C18H23NO3S/c1-19(2)14-13-18(15-7-5-4-6-8-15)22-16-9-11-17(12-10-16)23(3,20)21/h4-12,18H,13-14H2,1-3H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8283 kcal/mol

Physical Properties
Molecular Weight: 334.46 g/mol	logS: -3.41912	SlogP: 1.8403	Reactive groups: 0

Topological Properties
Globularity: 0.131824	Sterimol/B1: 2.07277	Sterimol/B2: 2.71054	Sterimol/B3: 4.70016
Sterimol/B4: 11.2736	Sterimol/L: 14.3686

Surface and Volume Properties
Accessible surface: 617.105	Positive charged surface: 398.936	Negative charged surface: 218.168	Volume: 335
Hydrophobic surface: 492.822	Hydrophilic surface: 124.283

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02609745
PEAKDALE-ZINC01496020