MMsINC Database Search


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MMsINC code: MMs01252918

Type: Neutral
Formula: C₁₉H₁₆N₂O₅S

SMILES:

s1c2cc(ccc2nc1)C(OC(C(=O)NCc1cc2OCOc2cc1)C)=O

InChI:

InChI=1/C19H16N2O5S/c1-11(26-19(23)13-3-4-14-17(7-13)27-9-21-14)18(22)20-8-12-2-5-15-16(6-12)25-10-24-15/h2-7,9,11H,8,10H2,1H3,(H,20,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5015 kcal/mol

Physical Properties
Molecular Weight: 384.412 g/mol	logS: -4.6745	SlogP: 3.1531	Reactive groups: 0

Topological Properties
Globularity: 0.0409113	Sterimol/B1: 2.28418	Sterimol/B2: 2.52056	Sterimol/B3: 5.26501
Sterimol/B4: 5.51226	Sterimol/L: 22.0462

Surface and Volume Properties
Accessible surface: 643.784	Positive charged surface: 383.806	Negative charged surface: 259.978	Volume: 338.125
Hydrophobic surface: 434.975	Hydrophilic surface: 208.809

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.