MMsINC Database Search


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MMsINC code: MMs02592850

Type: Neutral
Formula: C₂₁H₁₆N₂O₂S₂

SMILES:

S1\C(=C\c2c3c(n(c2)C)cccc3)\C(=O)N(c2cc(ccc2)C(=O)C)C1=S

InChI:

InChI=1/C21H16N2O2S2/c1-13(24)14-6-5-7-16(10-14)23-20(25)19(27-21(23)26)11-15-12-22(2)18-9-4-3-8-17(15)18/h3-12H,1-2H3/b19-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.196 kcal/mol

Physical Properties
Molecular Weight: 392.503 g/mol	logS: -6.55799	SlogP: 5.1459	Reactive groups: 0

Topological Properties
Globularity: 0.0453821	Sterimol/B1: 3.13947	Sterimol/B2: 4.62448	Sterimol/B3: 5.72787
Sterimol/B4: 5.8911	Sterimol/L: 19.1496

Surface and Volume Properties
Accessible surface: 638.052	Positive charged surface: 311.137	Negative charged surface: 321.561	Volume: 357.25
Hydrophobic surface: 459.369	Hydrophilic surface: 178.683

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.