MMsINC Database Search


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MMsINC code: MMs02167492

Type: Neutral
Formula: C₂₄H₂₃N₃O₂S

SMILES:

s1cc(NC(=O)Nc2ccc(Oc3ccc(cc3)C(C)(C)C)nc2)c2c1cccc2

InChI:

InChI=1/C24H23N3O2S/c1-24(2,3)16-8-11-18(12-9-16)29-22-13-10-17(14-25-22)26-23(28)27-20-15-30-21-7-5-4-6-19(20)21/h4-15H,1-3H3,(H2,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.344 kcal/mol

Physical Properties
Molecular Weight: 417.533 g/mol	logS: -7.60789	SlogP: 7.0301	Reactive groups: 0

Topological Properties
Globularity: 0.0329245	Sterimol/B1: 2.65766	Sterimol/B2: 3.91714	Sterimol/B3: 4.94017
Sterimol/B4: 5.79875	Sterimol/L: 22.4741

Surface and Volume Properties
Accessible surface: 715.634	Positive charged surface: 420.271	Negative charged surface: 289.636	Volume: 402.5
Hydrophobic surface: 602.663	Hydrophilic surface: 112.971

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.