MMsINC Database Search


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MMsINC code: MMs01383868

Type: Neutral
Formula: C₂₂H₂₈N₄O₂S

SMILES:

s1c2n(nc(c2cc1C(=O)N(CC(=O)NC(C)(C)C)CC)C)Cc1ccccc1

InChI:

InChI=1/C22H28N4O2S/c1-6-25(14-19(27)23-22(3,4)5)20(28)18-12-17-15(2)24-26(21(17)29-18)13-16-10-8-7-9-11-16/h7-12H,6,13-14H2,1-5H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.233 kcal/mol

Physical Properties
Molecular Weight: 412.558 g/mol	logS: -5.73562	SlogP: 4.09772	Reactive groups: 0

Topological Properties
Globularity: 0.26427	Sterimol/B1: 2.95967	Sterimol/B2: 3.00971	Sterimol/B3: 6.79807
Sterimol/B4: 9.31736	Sterimol/L: 14.998

Surface and Volume Properties
Accessible surface: 669.879	Positive charged surface: 424.19	Negative charged surface: 240.849	Volume: 405.125
Hydrophobic surface: 526.764	Hydrophilic surface: 143.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.