MMsINC Database Search


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MMsINC code: MMs01980206

Type: Neutral
Formula: C₂₁H₂₂N₄O₄S

SMILES:

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

InChI:

InChI=1/C21H22N4O4S/c1-4-29-18-9-5-16(6-10-18)20(26)24-17-7-11-19(12-8-17)30(27,28)25-21-22-14(2)13-15(3)23-21/h5-13H,4H2,1-3H3,(H,24,26)(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9099 kcal/mol

Physical Properties
Molecular Weight: 426.497 g/mol	logS: -5.52568	SlogP: 3.54524	Reactive groups: 0

Topological Properties
Globularity: 0.0343319	Sterimol/B1: 2.88287	Sterimol/B2: 3.94807	Sterimol/B3: 4.13553
Sterimol/B4: 7.66504	Sterimol/L: 21.2588

Surface and Volume Properties
Accessible surface: 692.832	Positive charged surface: 405.117	Negative charged surface: 287.714	Volume: 387
Hydrophobic surface: 518.036	Hydrophilic surface: 174.796

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.