MMsINC Database Search


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MMsINC code: MMs01217180

Type: Neutral
Formula: C₂₂H₂₆N₄O₂S

SMILES:

S(Cc1cc(ccc1)C(=O)NCc1occc1)c1nc(cc(n1)N(CCC)C)C

InChI:

InChI=1/C22H26N4O2S/c1-4-10-26(3)20-12-16(2)24-22(25-20)29-15-17-7-5-8-18(13-17)21(27)23-14-19-9-6-11-28-19/h5-9,11-13H,4,10,14-15H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2784 kcal/mol

Physical Properties
Molecular Weight: 410.542 g/mol	logS: -6.42542	SlogP: 4.97932	Reactive groups: 0

Topological Properties
Globularity: 0.0431761	Sterimol/B1: 2.63801	Sterimol/B2: 3.78264	Sterimol/B3: 5.89091
Sterimol/B4: 6.12464	Sterimol/L: 23.8387

Surface and Volume Properties
Accessible surface: 759.031	Positive charged surface: 480.507	Negative charged surface: 278.524	Volume: 404.375
Hydrophobic surface: 604.239	Hydrophilic surface: 154.792

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.