MMsINC Database Search


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MMsINC code: MMs01458357

Type: Neutral
Formula: C₂₄H₂₉N₃O₂S

SMILES:

S(CC(=O)N(C(C)C)C(C)C)C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1C)C

InChI:

InChI=1/C24H29N3O2S/c1-15(2)26(16(3)4)22(28)14-30-24-25-20-10-8-7-9-19(20)23(29)27(24)21-12-11-17(5)13-18(21)6/h7-13,15-16H,14H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.183 kcal/mol

Physical Properties
Molecular Weight: 423.581 g/mol	logS: -6.96697	SlogP: 5.32994	Reactive groups: 0

Topological Properties
Globularity: 0.0997676	Sterimol/B1: 2.2015	Sterimol/B2: 3.57276	Sterimol/B3: 4.85972
Sterimol/B4: 12.6288	Sterimol/L: 14.2661

Surface and Volume Properties
Accessible surface: 717.542	Positive charged surface: 440.776	Negative charged surface: 276.766	Volume: 421.375
Hydrophobic surface: 583.521	Hydrophilic surface: 134.021

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: 1

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Ions/Tautomers related molecules: no related molecules available.