MMsINC Database Search


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MMsINC code: MMs01235586

Type: Neutral
Formula: C₂₀H₂₀N₄O₆S

SMILES:

S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)c2ccc(OC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5503 kcal/mol

Physical Properties
Molecular Weight: 444.468 g/mol	logS: -5.29497	SlogP: 2.5555	Reactive groups: 0

Topological Properties
Globularity: 0.0499461	Sterimol/B1: 2.45316	Sterimol/B2: 3.79479	Sterimol/B3: 4.39652
Sterimol/B4: 8.91012	Sterimol/L: 19.7897

Surface and Volume Properties
Accessible surface: 703.414	Positive charged surface: 465.559	Negative charged surface: 237.855	Volume: 385.125
Hydrophobic surface: 526.854	Hydrophilic surface: 176.56

Pharmacophoric Properties
Hydrogen bond donors: 2	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.