MMsINC Database Search


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MMsINC code: MMs00861812

Type: Neutral
Formula: C₂₁H₁₆N₂O₅S

SMILES:

S(=O)(=O)(N(C(=O)c1occc1)c1ccc(OC)cc1)c1c2ncccc2ccc1

InChI:

InChI=1/C21H16N2O5S/c1-27-17-11-9-16(10-12-17)23(21(24)18-7-4-14-28-18)29(25,26)19-8-2-5-15-6-3-13-22-20(15)19/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5236 kcal/mol

Physical Properties
Molecular Weight: 408.434 g/mol	logS: -5.68632	SlogP: 3.8721	Reactive groups: 0

Topological Properties
Globularity: 0.198021	Sterimol/B1: 2.44455	Sterimol/B2: 4.19317	Sterimol/B3: 4.19321
Sterimol/B4: 9.30082	Sterimol/L: 14.3379

Surface and Volume Properties
Accessible surface: 596.337	Positive charged surface: 346.201	Negative charged surface: 244.794	Volume: 356.125
Hydrophobic surface: 509.038	Hydrophilic surface: 87.299

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.