MMsINC Database Search


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MMsINC code: MMs03098550

Type: Neutral
Formula: C₂₄H₂₁N₃O₂S

SMILES:

S=C1N(C)C(=NN1C1c2c(Oc3c1cccc3)cccc2)COc1ccccc1C

InChI:

InChI=1/C24H21N3O2S/c1-16-9-3-6-12-19(16)28-15-22-25-27(24(30)26(22)2)23-17-10-4-7-13-20(17)29-21-14-8-5-11-18(21)23/h3-14,23H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.524 kcal/mol

Physical Properties
Molecular Weight: 415.517 g/mol	logS: -7.46009	SlogP: 5.21042	Reactive groups: 0

Topological Properties
Globularity: 0.310371	Sterimol/B1: 2.36893	Sterimol/B2: 5.97626	Sterimol/B3: 6.06169
Sterimol/B4: 9.10938	Sterimol/L: 14.3671

Surface and Volume Properties
Accessible surface: 686.809	Positive charged surface: 395.926	Negative charged surface: 290.882	Volume: 399
Hydrophobic surface: 619.599	Hydrophilic surface: 67.21

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.