MMsINC Database Search


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MMsINC code: MMs00863391

Type: Neutral
Formula: C₂₀H₂₀N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)c2ccccc2OC)cc1

InChI:

InChI=1/C20H20N4O4S/c1-13-12-14(2)22-20(21-13)24-29(26,27)16-10-8-15(9-11-16)23-19(25)17-6-4-5-7-18(17)28-3/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)=53.0053 kcal/mol

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

Topological Properties
Globularity: 0.0530759	Sterimol/B1: 2.45985	Sterimol/B2: 3.55272	Sterimol/B3: 5.37783
Sterimol/B4: 7.99318	Sterimol/L: 17.9972

Surface and Volume Properties
Accessible surface: 653.126	Positive charged surface: 396.401	Negative charged surface: 256.725	Volume: 369.125
Hydrophobic surface: 514.451	Hydrophilic surface: 138.675

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.