MMsINC Database Search


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MMsINC code: MMs01838087

Type: Neutral
Formula: C₂₂H₂₄N₄O₃S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(CCC(C)C)c1N)cccc3)c1ccc(OC)cc1

InChI:

InChI=1/C22H24N4O3S/c1-14(2)12-13-26-21(23)20(30(27,28)16-10-8-15(29-3)9-11-16)19-22(26)25-18-7-5-4-6-17(18)24-19/h4-11,14H,12-13,23H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.071 kcal/mol

Physical Properties
Molecular Weight: 424.525 g/mol	logS: -6.1529	SlogP: 4.3206	Reactive groups: 0

Topological Properties
Globularity: 0.092219	Sterimol/B1: 2.04323	Sterimol/B2: 3.01383	Sterimol/B3: 5.53339
Sterimol/B4: 11.8458	Sterimol/L: 17.4355

Surface and Volume Properties
Accessible surface: 699.41	Positive charged surface: 436.95	Negative charged surface: 262.46	Volume: 393.125
Hydrophobic surface: 534.71	Hydrophilic surface: 164.7

Pharmacophoric Properties
Hydrogen bond donors: 1	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.