MMsINC Database Search


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MMsINC code: MMs03008137

Type: Neutral
Formula: C₂₂H₂₂N₄O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)NNC(=C)c1cccnc1)c1ccc(OCC)cc1

InChI:

InChI=1/C22H22N4O4S/c1-3-30-20-10-12-21(13-11-20)31(28,29)26-19-8-6-17(7-9-19)22(27)25-24-16(2)18-5-4-14-23-15-18/h4-15,24,26H,2-3H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.133 kcal/mol

Physical Properties
Molecular Weight: 438.508 g/mol	logS: -4.33927	SlogP: 3.1864	Reactive groups: 1

Topological Properties
Globularity: 0.038633	Sterimol/B1: 2.1518	Sterimol/B2: 3.33184	Sterimol/B3: 4.09635
Sterimol/B4: 9.80184	Sterimol/L: 21.1924

Surface and Volume Properties
Accessible surface: 719.699	Positive charged surface: 421.411	Negative charged surface: 298.289	Volume: 398.5
Hydrophobic surface: 501.756	Hydrophilic surface: 217.943

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.