MMsINC Database Search


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MMsINC code: MMs00939198

Type: Neutral
Formula: C₂₀H₂₆N₄O₂S

SMILES:

S(CC#N)C1=Nc2c(ccc(c2)C(=O)N(CC)CC)C(=O)N1CCCCC

InChI:

InChI=1/C20H26N4O2S/c1-4-7-8-12-24-19(26)16-10-9-15(18(25)23(5-2)6-3)14-17(16)22-20(24)27-13-11-21/h9-10,14H,4-8,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9834 kcal/mol

Physical Properties
Molecular Weight: 386.52 g/mol	logS: -5.76465	SlogP: 4.05888	Reactive groups: 0

Topological Properties
Globularity: 0.0312485	Sterimol/B1: 2.90212	Sterimol/B2: 3.84264	Sterimol/B3: 4.39584
Sterimol/B4: 8.52844	Sterimol/L: 19.9241

Surface and Volume Properties
Accessible surface: 673.947	Positive charged surface: 443.34	Negative charged surface: 230.607	Volume: 379.75
Hydrophobic surface: 434.183	Hydrophilic surface: 239.764

Pharmacophoric Properties
Hydrogen bond donors: 0	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.