MMsINC Database Search


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MMsINC code: MMs02774807

Type: Neutral
Formula: C₂₀H₁₇N₃O₄S₂

SMILES:

S(=O)(=O)(NC(=O)C)c1ccc(NC(=S)NC(=O)c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C20H17N3O4S2/c1-13(24)23-29(26,27)16-11-9-15(10-12-16)21-20(28)22-19(25)18-8-4-6-14-5-2-3-7-17(14)18/h2-12H,1H3,(H,23,24)(H2,21,22,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.979 kcal/mol

Physical Properties
Molecular Weight: 427.505 g/mol	logS: -7.12878	SlogP: 2.7914	Reactive groups: 0

Topological Properties
Globularity: 0.023501	Sterimol/B1: 2.46226	Sterimol/B2: 3.8574	Sterimol/B3: 4.8296
Sterimol/B4: 6.16546	Sterimol/L: 20.7666

Surface and Volume Properties
Accessible surface: 654.961	Positive charged surface: 328.196	Negative charged surface: 318.722	Volume: 367.25
Hydrophobic surface: 444.397	Hydrophilic surface: 210.564

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.