MMsINC Database Search


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MMsINC code: MMs02806349

Type: Neutral
Formula: C₂₁H₂₁N₃O₅S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(\N=C\c2cc(OC)c(OC)c(OC)c2)cc1

InChI:

InChI=1/C21H21N3O5S/c1-27-18-12-15(13-19(28-2)21(18)29-3)14-23-16-7-9-17(10-8-16)30(25,26)24-20-6-4-5-11-22-20/h4-14H,1-3H3,(H,22,24)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1263 kcal/mol

Physical Properties
Molecular Weight: 427.481 g/mol	logS: -4.17572	SlogP: 3.6588	Reactive groups: 0

Topological Properties
Globularity: 0.108365	Sterimol/B1: 2.20914	Sterimol/B2: 4.85249	Sterimol/B3: 5.87509
Sterimol/B4: 9.4715	Sterimol/L: 18.5926

Surface and Volume Properties
Accessible surface: 710.096	Positive charged surface: 494.695	Negative charged surface: 215.401	Volume: 385.625
Hydrophobic surface: 582.251	Hydrophilic surface: 127.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.