MMsINC Database Search


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MMsINC code: MMs00533055

Type: Ionized
Formula: C₁₅H₁₈NO₂S₂+

SMILES:

s1cccc1C(=O)CC[NH+](CCC(=O)c1sccc1)C

InChI:

InChI=1/C15H17NO2S2/c1-16(8-6-12(17)14-4-2-10-19-14)9-7-13(18)15-5-3-11-20-15/h2-5,10-11H,6-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6844 kcal/mol

Physical Properties
Molecular Weight: 308.446 g/mol	logS: -3.03972	SlogP: 2.1701	Reactive groups: 0

Topological Properties
Globularity: 0.0507605	Sterimol/B1: 2.35881	Sterimol/B2: 2.69336	Sterimol/B3: 4.75098
Sterimol/B4: 5.02263	Sterimol/L: 19.374

Surface and Volume Properties
Accessible surface: 568.565	Positive charged surface: 303.164	Negative charged surface: 265.401	Volume: 294.5
Hydrophobic surface: 467.526	Hydrophilic surface: 101.039

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00533054
CHEMBLOCK-ZINC02586694