MMsINC Database Search


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MMsINC code: MMs01901647

Type: Neutral
Formula: C₁₉H₂₄N₂O₂S₃

SMILES:

S1\C(=C/c2sccc2)\C(=O)N(CCCC(=O)N2CCCCC2CC)C1=S

InChI:

InChI=1/C19H24N2O2S3/c1-2-14-7-3-4-10-20(14)17(22)9-5-11-21-18(23)16(26-19(21)24)13-15-8-6-12-25-15/h6,8,12-14H,2-5,7,9-11H2,1H3/b16-13+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9377 kcal/mol

Physical Properties
Molecular Weight: 408.611 g/mol	logS: -5.47802	SlogP: 4.5206	Reactive groups: 0

Topological Properties
Globularity: 0.0982287	Sterimol/B1: 2.59037	Sterimol/B2: 2.68417	Sterimol/B3: 6.07665
Sterimol/B4: 8.5541	Sterimol/L: 17.7068

Surface and Volume Properties
Accessible surface: 659.215	Positive charged surface: 381.636	Negative charged surface: 277.578	Volume: 374.375
Hydrophobic surface: 492.368	Hydrophilic surface: 166.847

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.