MMsINC Database Search


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MMsINC code: MMs01191548

Type: Neutral
Formula: C₂₂H₂₅N₅OS

SMILES:

S(Cc1ccc(cc1)C(=O)NCCc1ncccc1)c1nc(cc(n1)N(C)C)C

InChI:

InChI=1/C22H25N5OS/c1-16-14-20(27(2)3)26-22(25-16)29-15-17-7-9-18(10-8-17)21(28)24-13-11-19-6-4-5-12-23-19/h4-10,12,14H,11,13,15H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0543 kcal/mol

Physical Properties
Molecular Weight: 407.542 g/mol	logS: -5.10112	SlogP: 3.77719	Reactive groups: 0

Topological Properties
Globularity: 0.0275726	Sterimol/B1: 2.06853	Sterimol/B2: 2.99105	Sterimol/B3: 5.05712
Sterimol/B4: 8.22425	Sterimol/L: 24.4127

Surface and Volume Properties
Accessible surface: 755.399	Positive charged surface: 525.423	Negative charged surface: 229.976	Volume: 402.125
Hydrophobic surface: 641.599	Hydrophilic surface: 113.8

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.