MMsINC Database Search


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MMsINC code: MMs00164836

Type: Neutral
Formula: C₂₀H₁₅N₃O₄S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)c2oc3c(c2)cccc3)cc1

InChI:

InChI=1/C20H15N3O4S/c24-20(18-13-14-5-1-2-6-17(14)27-18)22-15-8-10-16(11-9-15)28(25,26)23-19-7-3-4-12-21-19/h1-13H,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0506 kcal/mol

Physical Properties
Molecular Weight: 393.423 g/mol	logS: -5.66808	SlogP: 3.8809	Reactive groups: 0

Topological Properties
Globularity: 0.0631044	Sterimol/B1: 3.95857	Sterimol/B2: 4.1452	Sterimol/B3: 4.68246
Sterimol/B4: 6.03035	Sterimol/L: 18.4267

Surface and Volume Properties
Accessible surface: 637.876	Positive charged surface: 340.52	Negative charged surface: 290.843	Volume: 342.5
Hydrophobic surface: 492.256	Hydrophilic surface: 145.62

Pharmacophoric Properties
Hydrogen bond donors: 2	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.