MMsINC Database Search


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MMsINC code: MMs01804077

Type: Neutral
Formula: C₂₂H₂₄N₄O₂S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(CCC(C)C)c1N)cccc3)c1cc(ccc1)C

InChI:

InChI=1/C22H24N4O2S/c1-14(2)11-12-26-21(23)20(29(27,28)16-8-6-7-15(3)13-16)19-22(26)25-18-10-5-4-9-17(18)24-19/h4-10,13-14H,11-12,23H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.642 kcal/mol

Physical Properties
Molecular Weight: 408.526 g/mol	logS: -6.57644	SlogP: 4.62042	Reactive groups: 0

Topological Properties
Globularity: 0.0825479	Sterimol/B1: 2.69714	Sterimol/B2: 5.47827	Sterimol/B3: 5.72794
Sterimol/B4: 7.77597	Sterimol/L: 17.0146

Surface and Volume Properties
Accessible surface: 678.854	Positive charged surface: 401.756	Negative charged surface: 277.098	Volume: 385.625
Hydrophobic surface: 526.121	Hydrophilic surface: 152.733

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.