MMsINC Database Search


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MMsINC code: MMs03453142

Type: Neutral
Formula: C₁₈H₂₂N₄O₂S

SMILES:

S(CCC(=O)NCc1ncccc1)CCC(=O)NCc1ncccc1

InChI:

InChI=1/C18H22N4O2S/c23-17(21-13-15-5-1-3-9-19-15)7-11-25-12-8-18(24)22-14-16-6-2-4-10-20-16/h1-6,9-10H,7-8,11-14H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3469 kcal/mol

Physical Properties
Molecular Weight: 358.466 g/mol	logS: -2.01676	SlogP: 2.4554	Reactive groups: 0

Topological Properties
Globularity: 0.0223502	Sterimol/B1: 2.54019	Sterimol/B2: 2.74923	Sterimol/B3: 4.33063
Sterimol/B4: 4.81492	Sterimol/L: 24.5465

Surface and Volume Properties
Accessible surface: 702.993	Positive charged surface: 484.617	Negative charged surface: 218.377	Volume: 349.375
Hydrophobic surface: 536.724	Hydrophilic surface: 166.269

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.