MMsINC Database Search


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MMsINC code: MMs00165218

Type: Neutral
Formula: C₂₂H₂₄N₄O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(nc2c1cccc2)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C22H24N4O3S/c1-16-15-22(20-5-3-4-6-21(20)23-16)25-11-13-26(14-12-25)30(28,29)19-9-7-18(8-10-19)24-17(2)27/h3-10,15H,11-14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.064 kcal/mol

Physical Properties
Molecular Weight: 424.525 g/mol	logS: -4.28041	SlogP: 3.01252	Reactive groups: 0

Topological Properties
Globularity: 0.0736335	Sterimol/B1: 2.30685	Sterimol/B2: 3.59812	Sterimol/B3: 3.92678
Sterimol/B4: 9.95251	Sterimol/L: 19.0369

Surface and Volume Properties
Accessible surface: 676.376	Positive charged surface: 414.055	Negative charged surface: 258.987	Volume: 393.5
Hydrophobic surface: 540.97	Hydrophilic surface: 135.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.