MMsINC Database Search


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MMsINC code: MMs01979837

Type: Neutral
Formula: C₂₀H₂₀N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C20H20N4O4S/c1-13-12-14(2)22-20(21-13)24-29(26,27)18-10-6-16(7-11-18)23-19(25)15-4-8-17(28-3)9-5-15/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)=46.9665 kcal/mol

Physical Properties
Molecular Weight: 412.47 g/mol	logS: -5.19847	SlogP: 3.15514	Reactive groups: 0

Topological Properties
Globularity: 0.042288	Sterimol/B1: 2.34427	Sterimol/B2: 2.54221	Sterimol/B3: 5.50426
Sterimol/B4: 8.09603	Sterimol/L: 20.3418

Surface and Volume Properties
Accessible surface: 656.553	Positive charged surface: 391.661	Negative charged surface: 264.892	Volume: 368.25
Hydrophobic surface: 505.563	Hydrophilic surface: 150.99

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.