MMsINC Database Search


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MMsINC code: MMs02976286

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S₂

SMILES:

S1\C(=C\C=C\c2ccccc2)\C(=O)N(CCC(=O)Nc2cccnc2)C1=S

InChI:

InChI=1/C20H17N3O2S2/c24-18(22-16-9-5-12-21-14-16)11-13-23-19(25)17(27-20(23)26)10-4-8-15-6-2-1-3-7-15/h1-10,12,14H,11,13H2,(H,22,24)/b8-4+,17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7877 kcal/mol

Physical Properties
Molecular Weight: 395.507 g/mol	logS: -5.67743	SlogP: 3.8678	Reactive groups: 0

Topological Properties
Globularity: 0.0297878	Sterimol/B1: 2.50847	Sterimol/B2: 3.17791	Sterimol/B3: 3.8704
Sterimol/B4: 10.2344	Sterimol/L: 19.8067

Surface and Volume Properties
Accessible surface: 677.954	Positive charged surface: 352.958	Negative charged surface: 324.996	Volume: 361.625
Hydrophobic surface: 486.276	Hydrophilic surface: 191.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.