MMsINC Database Search


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MMsINC code: MMs01145617

Type: Neutral
Formula: C₂₃H₂₇N₅OS

SMILES:

s1nc(nc1N1CCC(CC1)CNC(=O)Nc1ccccc1)Cc1ccc(cc1)C

InChI:

InChI=1/C23H27N5OS/c1-17-7-9-18(10-8-17)15-21-26-23(30-27-21)28-13-11-19(12-14-28)16-24-22(29)25-20-5-3-2-4-6-20/h2-10,19H,11-16H2,1H3,(H2,24,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.115 kcal/mol

Physical Properties
Molecular Weight: 421.569 g/mol	logS: -5.82553	SlogP: 4.47539	Reactive groups: 0

Topological Properties
Globularity: 0.0417436	Sterimol/B1: 2.32548	Sterimol/B2: 3.45932	Sterimol/B3: 4.92293
Sterimol/B4: 7.75712	Sterimol/L: 23.5491

Surface and Volume Properties
Accessible surface: 755.416	Positive charged surface: 527.105	Negative charged surface: 228.311	Volume: 410.25
Hydrophobic surface: 649.549	Hydrophilic surface: 105.867

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.