MMsINC Database Search


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MMsINC code: MMs02094411

Type: Neutral
Formula: C₂₂H₁₇N₃O₃S

SMILES:

S(=O)(=O)(Cc1nc(nc(Oc2ccccc2)c1)-c1ccncc1)c1ccccc1

InChI:

InChI=1/C22H17N3O3S/c26-29(27,20-9-5-2-6-10-20)16-18-15-21(28-19-7-3-1-4-8-19)25-22(24-18)17-11-13-23-14-12-17/h1-15H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4704 kcal/mol

Physical Properties
Molecular Weight: 403.462 g/mol	logS: -5.87074	SlogP: 4.5712	Reactive groups: 0

Topological Properties
Globularity: 0.0397678	Sterimol/B1: 2.60434	Sterimol/B2: 3.46505	Sterimol/B3: 4.03835
Sterimol/B4: 9.1045	Sterimol/L: 18.7021

Surface and Volume Properties
Accessible surface: 664.6	Positive charged surface: 385.224	Negative charged surface: 275.2	Volume: 367
Hydrophobic surface: 580.42	Hydrophilic surface: 84.18

Pharmacophoric Properties
Hydrogen bond donors: 0	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.