MMsINC Database Search


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MMsINC code: MMs02522560

Type: Neutral
Formula: C₂₀H₂₀N₄O₆S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2cc(OC)c(OC)cc2OC)cc1

InChI:

InChI=1/C20H20N4O6S/c1-28-16-12-18(30-3)17(29-2)11-15(16)19(25)23-13-5-7-14(8-6-13)31(26,27)24-20-21-9-4-10-22-20/h4-12H,1-3H3,(H,23,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1535 kcal/mol

Physical Properties
Molecular Weight: 444.468 g/mol	logS: -4.67245	SlogP: 2.5555	Reactive groups: 0

Topological Properties
Globularity: 0.0250516	Sterimol/B1: 2.53776	Sterimol/B2: 3.55004	Sterimol/B3: 3.73632
Sterimol/B4: 9.60324	Sterimol/L: 19.9412

Surface and Volume Properties
Accessible surface: 695.134	Positive charged surface: 499.742	Negative charged surface: 195.392	Volume: 384.625
Hydrophobic surface: 529.567	Hydrophilic surface: 165.567

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 8	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.