MMsINC Database Search


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MMsINC code: MMs00168299

Type: Neutral
Formula: C₂₀H₁₆N₂O₆S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)C)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc
1

InChI:

InChI=1/C20H16N2O6S/c1-14(23)15-3-2-4-16(13-15)21-29(26,27)20-11-9-19(10-12-20)28-18-7-5-17(6-8-18)22(24)25/h2-13,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.366 kcal/mol

Physical Properties
Molecular Weight: 412.422 g/mol	logS: -5.93193	SlogP: 4.3905	Reactive groups: 0

Topological Properties
Globularity: 0.0875615	Sterimol/B1: 2.30664	Sterimol/B2: 4.13568	Sterimol/B3: 4.20983
Sterimol/B4: 8.93291	Sterimol/L: 17.5088

Surface and Volume Properties
Accessible surface: 643.16	Positive charged surface: 294.966	Negative charged surface: 348.193	Volume: 353.625
Hydrophobic surface: 440.454	Hydrophilic surface: 202.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.