MMsINC Database Search


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MMsINC code: MMs01644307

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S₂

SMILES:

s1cccc1\C=C\C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)c(cc1)C

InChI:

InChI=1/C19H22N2O3S2/c1-15-7-8-16(20-19(22)10-9-17-6-5-13-25-17)14-18(15)26(23,24)21-11-3-2-4-12-21/h5-10,13-14H,2-4,11-12H2,1H3,(H,20,22)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6156 kcal/mol

Physical Properties
Molecular Weight: 390.528 g/mol	logS: -4.49554	SlogP: 3.88302	Reactive groups: 0

Topological Properties
Globularity: 0.0299749	Sterimol/B1: 3.11894	Sterimol/B2: 3.25022	Sterimol/B3: 4.10477
Sterimol/B4: 7.73389	Sterimol/L: 19.2248

Surface and Volume Properties
Accessible surface: 631.783	Positive charged surface: 343.999	Negative charged surface: 287.784	Volume: 352.375
Hydrophobic surface: 538.998	Hydrophilic surface: 92.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.