MMsINC Database Search


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MMsINC code: MMs00377008

Type: Neutral
Formula: C₁₉H₁₅N₃O₄S₂

SMILES:

S1\C(=C/c2ccccc2)\C(=O)N(CC(=O)NNC(=O)c2ccccc2O)C1=S

InChI:

InChI=1/C19H15N3O4S2/c23-14-9-5-4-8-13(14)17(25)21-20-16(24)11-22-18(26)15(28-19(22)27)10-12-6-2-1-3-7-12/h1-10,23H,11H2,(H,20,24)(H,21,25)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.716 kcal/mol

Physical Properties
Molecular Weight: 413.478 g/mol	logS: -6.10096	SlogP: 2.0546	Reactive groups: 0

Topological Properties
Globularity: 0.0338849	Sterimol/B1: 3.78044	Sterimol/B2: 4.27783	Sterimol/B3: 4.45819
Sterimol/B4: 5.91622	Sterimol/L: 21.0145

Surface and Volume Properties
Accessible surface: 664.682	Positive charged surface: 317.097	Negative charged surface: 347.584	Volume: 356.5
Hydrophobic surface: 400.045	Hydrophilic surface: 264.637

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.