MMsINC Database Search


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MMsINC code: MMs00833603

Type: Ionized
Formula: C₁₇H₂₂N₃O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H21N3O2S/c1-15-5-7-17(8-6-15)23(21,22)20-12-10-19(11-13-20)14-16-4-2-3-9-18-16/h2-9H,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8103 kcal/mol

Physical Properties
Molecular Weight: 332.448 g/mol	logS: -2.45738	SlogP: 0.74582	Reactive groups: 0

Topological Properties
Globularity: 0.123748	Sterimol/B1: 2.42396	Sterimol/B2: 3.09392	Sterimol/B3: 5.03438
Sterimol/B4: 7.70556	Sterimol/L: 15.8389

Surface and Volume Properties
Accessible surface: 582.157	Positive charged surface: 384.884	Negative charged surface: 197.272	Volume: 324.25
Hydrophobic surface: 486.734	Hydrophilic surface: 95.423

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

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:

MMs00833602
CHEMDIV-ZINC00115743