MMsINC Database Search


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MMsINC code: MMs00666796

Type: Neutral
Formula: C₂₂H₁₉NO₅S

SMILES:

S(CCC(Oc1ccc(OCc2ccccc2)cc1)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C22H19NO5S/c24-22(14-15-29-21-12-6-18(7-13-21)23(25)26)28-20-10-8-19(9-11-20)27-16-17-4-2-1-3-5-17/h1-13H,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.035 kcal/mol

Physical Properties
Molecular Weight: 409.462 g/mol	logS: -7.03721	SlogP: 5.528	Reactive groups: 0

Topological Properties
Globularity: 0.0176671	Sterimol/B1: 3.56526	Sterimol/B2: 3.6912	Sterimol/B3: 4.02545
Sterimol/B4: 6.26681	Sterimol/L: 23.5746

Surface and Volume Properties
Accessible surface: 713.88	Positive charged surface: 353.704	Negative charged surface: 360.176	Volume: 375.75
Hydrophobic surface: 556.314	Hydrophilic surface: 157.566

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.