MMsINC Database Search


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MMsINC code: MMs00219323

Type: Neutral
Formula: C₂₁H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)c2c(noc2C)-c2ccccc2)cc1

InChI:

InChI=1/C21H21N3O5S/c1-15-19(20(23-29-15)16-5-3-2-4-6-16)21(25)22-17-7-9-18(10-8-17)30(26,27)24-11-13-28-14-12-24/h2-10H,11-14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.364 kcal/mol

Physical Properties
Molecular Weight: 427.481 g/mol	logS: -4.91483	SlogP: 2.92322	Reactive groups: 0

Topological Properties
Globularity: 0.0450839	Sterimol/B1: 2.39747	Sterimol/B2: 3.12231	Sterimol/B3: 4.69558
Sterimol/B4: 9.82463	Sterimol/L: 18.3916

Surface and Volume Properties
Accessible surface: 669.293	Positive charged surface: 380.377	Negative charged surface: 288.916	Volume: 378
Hydrophobic surface: 540.364	Hydrophilic surface: 128.929

Pharmacophoric Properties
Hydrogen bond donors: 1	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.