MMsINC Database Search


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MMsINC code: MMs00892295

Type: Neutral
Formula: C₂₄H₂₄N₄O₂S

SMILES:

s1c2ncnc(N(CC)CC)c2c(C)c1C(=O)Nc1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C24H24N4O2S/c1-4-28(5-2)22-20-16(3)21(31-24(20)26-15-25-22)23(29)27-17-11-13-19(14-12-17)30-18-9-7-6-8-10-18/h6-15H,4-5H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.765 kcal/mol

Physical Properties
Molecular Weight: 432.548 g/mol	logS: -7.51185	SlogP: 5.89052	Reactive groups: 0

Topological Properties
Globularity: 0.0615382	Sterimol/B1: 2.10974	Sterimol/B2: 2.28463	Sterimol/B3: 6.18625
Sterimol/B4: 7.25305	Sterimol/L: 20.2769

Surface and Volume Properties
Accessible surface: 710.08	Positive charged surface: 424.844	Negative charged surface: 282.829	Volume: 412.375
Hydrophobic surface: 564.646	Hydrophilic surface: 145.434

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.