MMsINC Database Search


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MMsINC code: MMs02584047

Type: Ionized
Formula: C₂₀H₁₆NO₃S₂-

SMILES:

S1\C(=C\c2ccc(cc2)CC)\C(=O)N(C(C(=O)[O-])c2ccccc2)C1=S

InChI:

InChI=1/C20H17NO3S2/c1-2-13-8-10-14(11-9-13)12-16-18(22)21(20(25)26-16)17(19(23)24)15-6-4-3-5-7-15/h3-12,17H,2H2,1H3,(H,23,24)/p-1/b16-12+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6778 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -7.25128	SlogP: 3.03687	Reactive groups: 0

Topological Properties
Globularity: 0.121525	Sterimol/B1: 4.48171	Sterimol/B2: 4.60671	Sterimol/B3: 4.83063
Sterimol/B4: 6.59715	Sterimol/L: 15.8705

Surface and Volume Properties
Accessible surface: 621.046	Positive charged surface: 294.505	Negative charged surface: 326.541	Volume: 350.875
Hydrophobic surface: 414.302	Hydrophilic surface: 206.744

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02584046
OTAVA-ZINC04425570