MMsINC Database Search


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MMsINC code: MMs02803733

Type: Neutral
Formula: C₁₉H₁₆N₂O₅S

SMILES:

S1\C(=C\c2ccc(OCC)cc2)\C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O

InChI:

InChI=1/C19H16N2O5S/c1-2-26-16-9-5-13(6-10-16)11-17-18(22)20(19(23)27-17)12-14-3-7-15(8-4-14)21(24)25/h3-11H,2,12H2,1H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6391 kcal/mol

Physical Properties
Molecular Weight: 384.412 g/mol	logS: -5.92039	SlogP: 4.4964	Reactive groups: 0

Topological Properties
Globularity: 0.0601702	Sterimol/B1: 3.35459	Sterimol/B2: 3.55949	Sterimol/B3: 3.89233
Sterimol/B4: 8.86734	Sterimol/L: 15.4979

Surface and Volume Properties
Accessible surface: 619.693	Positive charged surface: 307.157	Negative charged surface: 312.537	Volume: 337
Hydrophobic surface: 398.089	Hydrophilic surface: 221.604

Pharmacophoric Properties
Hydrogen bond donors: 0	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.