MMsINC Database Search


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MMsINC code: MMs02715793

Type: Neutral
Formula: C₂₄H₂₄N₄O₂S

SMILES:

s1cc(c2c1ncnc2N1CCN(CC1)c1ccccc1OC)-c1ccc(OC)cc1

InChI:

InChI=1/C24H24N4O2S/c1-29-18-9-7-17(8-10-18)19-15-31-24-22(19)23(25-16-26-24)28-13-11-27(12-14-28)20-5-3-4-6-21(20)30-2/h3-10,15-16H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=234.433 kcal/mol

Physical Properties
Molecular Weight: 432.548 g/mol	logS: -7.18907	SlogP: 4.7021	Reactive groups: 0

Topological Properties
Globularity: 0.0909758	Sterimol/B1: 2.19728	Sterimol/B2: 2.90192	Sterimol/B3: 4.39041
Sterimol/B4: 10.5913	Sterimol/L: 16.0815

Surface and Volume Properties
Accessible surface: 636.085	Positive charged surface: 436.86	Negative charged surface: 195.817	Volume: 410
Hydrophobic surface: 537.05	Hydrophilic surface: 99.035

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.