MMsINC Database Search


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MMsINC code: MMs01819212

Type: Neutral
Formula: C₂₄H₂₇N₃OS

SMILES:

S(CC(=O)N1c2c(cccc2)C(CC1(C)C)(C)c1ccccc1)c1nccn1C

InChI:

InChI=1/C24H27N3OS/c1-23(2)17-24(3,18-10-6-5-7-11-18)19-12-8-9-13-20(19)27(23)21(28)16-29-22-25-14-15-26(22)4/h5-15H,16-17H2,1-4H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.008 kcal/mol

Physical Properties
Molecular Weight: 405.566 g/mol	logS: -6.59443	SlogP: 5.3929	Reactive groups: 0

Topological Properties
Globularity: 0.189199	Sterimol/B1: 2.24657	Sterimol/B2: 4.03019	Sterimol/B3: 5.39423
Sterimol/B4: 8.44336	Sterimol/L: 16.4794

Surface and Volume Properties
Accessible surface: 662.147	Positive charged surface: 429.332	Negative charged surface: 232.815	Volume: 398
Hydrophobic surface: 539.434	Hydrophilic surface: 122.713

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.