MMsINC Database Search


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MMsINC code: MMs01573858

Type: Neutral
Formula: C₁₈H₂₅N₅O₂S₂

SMILES:

s1c(nnc1SCC(=O)N(CC(=O)NC(C)C)CC)NCc1ccccc1

InChI:

InChI=1/C18H25N5O2S2/c1-4-23(11-15(24)20-13(2)3)16(25)12-26-18-22-21-17(27-18)19-10-14-8-6-5-7-9-14/h5-9,13H,4,10-12H2,1-3H3,(H,19,21)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0903 kcal/mol

Physical Properties
Molecular Weight: 407.563 g/mol	logS: -5.73137	SlogP: 2.8818	Reactive groups: 0

Topological Properties
Globularity: 0.0227085	Sterimol/B1: 2.0443	Sterimol/B2: 2.63006	Sterimol/B3: 4.63135
Sterimol/B4: 8.3134	Sterimol/L: 23.7501

Surface and Volume Properties
Accessible surface: 727.792	Positive charged surface: 430.653	Negative charged surface: 297.138	Volume: 384.875
Hydrophobic surface: 492.109	Hydrophilic surface: 235.683

Pharmacophoric Properties
Hydrogen bond donors: 2	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.