MMsINC Database Search


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MMsINC code: MMs02366832

Type: Neutral
Formula: C₂₂H₁₈N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)-c1ccccc1)-c1ccccc1O)c1ccc(N)cc1

InChI:

InChI=1/C22H18N4O3S/c23-16-10-12-17(13-11-16)30(28,29)26-22-24-19(15-6-2-1-3-7-15)14-20(25-22)18-8-4-5-9-21(18)27/h1-14,27H,23H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6923 kcal/mol

Physical Properties
Molecular Weight: 418.477 g/mol	logS: -6.70061	SlogP: 3.8992	Reactive groups: 0

Topological Properties
Globularity: 0.179304	Sterimol/B1: 2.44895	Sterimol/B2: 4.89588	Sterimol/B3: 4.91949
Sterimol/B4: 10.5478	Sterimol/L: 15.1376

Surface and Volume Properties
Accessible surface: 645.62	Positive charged surface: 336.804	Negative charged surface: 298.299	Volume: 374
Hydrophobic surface: 445.114	Hydrophilic surface: 200.506

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.