MMsINC Database Search


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MMsINC code: MMs01594471

Type: Neutral
Formula: C₁₉H₁₆N₂O₅S

SMILES:

s1c2cc(ccc2nc1)C(OCC(=O)NCC1Oc2c(OC1)cccc2)=O

InChI:

InChI=1/C19H16N2O5S/c22-18(20-8-13-9-24-15-3-1-2-4-16(15)26-13)10-25-19(23)12-5-6-14-17(7-12)27-11-21-14/h1-7,11,13H,8-10H2,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7093 kcal/mol

Physical Properties
Molecular Weight: 384.412 g/mol	logS: -4.66823	SlogP: 2.4093	Reactive groups: 0

Topological Properties
Globularity: 0.0138976	Sterimol/B1: 2.47897	Sterimol/B2: 3.38269	Sterimol/B3: 3.47661
Sterimol/B4: 5.85139	Sterimol/L: 22.5081

Surface and Volume Properties
Accessible surface: 653.685	Positive charged surface: 395.283	Negative charged surface: 258.403	Volume: 335.875
Hydrophobic surface: 492.286	Hydrophilic surface: 161.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.