MMsINC Database Search


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MMsINC code: MMs02050689

Type: Neutral
Formula: C₁₉H₁₆N₂O₅S

SMILES:

S(CC=1OC=C(OC(=O)c2ccc(OC)cc2)C(=O)C=1)c1nc(ccn1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5256 kcal/mol

Physical Properties
Molecular Weight: 384.412 g/mol	logS: -6.08994	SlogP: 3.06732	Reactive groups: 1

Topological Properties
Globularity: 0.0133212	Sterimol/B1: 2.45531	Sterimol/B2: 3.45695	Sterimol/B3: 3.80991
Sterimol/B4: 5.90263	Sterimol/L: 23.203

Surface and Volume Properties
Accessible surface: 670.794	Positive charged surface: 401.33	Negative charged surface: 269.463	Volume: 343.125
Hydrophobic surface: 527.266	Hydrophilic surface: 143.528

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.