MMsINC Database Search


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MMsINC code: MMs01191560

Type: Neutral
Formula: C₂₃H₂₇N₅OS

SMILES:

S(Cc1cc(ccc1)C(=O)NCCc1ncccc1)c1nc(C)c(C)c(n1)N(C)C

InChI:

InChI=1/C23H27N5OS/c1-16-17(2)26-23(27-21(16)28(3)4)30-15-18-8-7-9-19(14-18)22(29)25-13-11-20-10-5-6-12-24-20/h5-10,12,14H,11,13,15H2,1-4H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4838 kcal/mol

Physical Properties
Molecular Weight: 421.569 g/mol	logS: -5.26159	SlogP: 4.08561	Reactive groups: 0

Topological Properties
Globularity: 0.0570926	Sterimol/B1: 3.40332	Sterimol/B2: 5.17287	Sterimol/B3: 5.30531
Sterimol/B4: 5.71647	Sterimol/L: 22.3279

Surface and Volume Properties
Accessible surface: 770.139	Positive charged surface: 534.613	Negative charged surface: 235.526	Volume: 421.5
Hydrophobic surface: 667.912	Hydrophilic surface: 102.227

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.