MMsINC Database Search


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MMsINC code: MMs02050704

Type: Neutral
Formula: C₂₀H₁₈N₂O₆S

SMILES:

S(CC=1OC=C(OC(=O)c2cccc(OC)c2OC)C(=O)C=1)c1nc(ccn1)C

InChI:

InChI=1/C20H18N2O6S/c1-12-7-8-21-20(22-12)29-11-13-9-15(23)17(10-27-13)28-19(24)14-5-4-6-16(25-2)18(14)26-3/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.018 kcal/mol

Physical Properties
Molecular Weight: 414.438 g/mol	logS: -6.14032	SlogP: 3.07592	Reactive groups: 1

Topological Properties
Globularity: 0.0168549	Sterimol/B1: 3.55872	Sterimol/B2: 3.59591	Sterimol/B3: 3.92872
Sterimol/B4: 6.23587	Sterimol/L: 22.9971

Surface and Volume Properties
Accessible surface: 704.059	Positive charged surface: 457.881	Negative charged surface: 246.178	Volume: 367.375
Hydrophobic surface: 571.065	Hydrophilic surface: 132.994

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.