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MMsINC code: MMs01318160

Type: Neutral
Formula: C₂₃H₂₇N₃O₂S₂

SMILES:

s1c2CCCCc2c2c1ncnc2SCC(=O)Nc1cc(ccc1OC)C(C)(C)C

InChI:

InChI=1/C23H27N3O2S2/c1-23(2,3)14-9-10-17(28-4)16(11-14)26-19(27)12-29-21-20-15-7-5-6-8-18(15)30-22(20)25-13-24-21/h9-11,13H,5-8,12H2,1-4H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.26 kcal/mol

Physical Properties
Molecular Weight: 441.62 g/mol	logS: -9.04053	SlogP: 5.60694	Reactive groups: 0

Topological Properties
Globularity: 0.0378859	Sterimol/B1: 2.79682	Sterimol/B2: 3.72923	Sterimol/B3: 3.83042
Sterimol/B4: 9.22963	Sterimol/L: 17.5224

Surface and Volume Properties
Accessible surface: 727.17	Positive charged surface: 515.459	Negative charged surface: 205.464	Volume: 414.5
Hydrophobic surface: 545.765	Hydrophilic surface: 181.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.