MMsINC Database Search


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MMsINC code: MMs01334036

Type: Neutral
Formula: C₂₃H₁₈N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccc(Oc3ccccc3)cc2)cc1

InChI:

InChI=1/C23H18N4O4S/c28-22(17-7-11-20(12-8-17)31-19-5-2-1-3-6-19)26-18-9-13-21(14-10-18)32(29,30)27-23-24-15-4-16-25-23/h1-16H,(H,26,28)(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1557 kcal/mol

Physical Properties
Molecular Weight: 446.487 g/mol	logS: -6.30402	SlogP: 4.322	Reactive groups: 0

Topological Properties
Globularity: 0.0332907	Sterimol/B1: 2.53384	Sterimol/B2: 4.73501	Sterimol/B3: 5.22445
Sterimol/B4: 5.34015	Sterimol/L: 21.905

Surface and Volume Properties
Accessible surface: 708.938	Positive charged surface: 394.503	Negative charged surface: 314.435	Volume: 393
Hydrophobic surface: 557.51	Hydrophilic surface: 151.428

Pharmacophoric Properties
Hydrogen bond donors: 2	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.