MMsINC Database Search


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MMsINC code: MMs02615540

Type: Neutral
Formula: C₁₈H₂₄N₄O₃S

SMILES:

s1cccc1-c1nc(on1)C1CCN(CC1)C(=O)CCC(=O)NCCC

InChI:

InChI=1/C18H24N4O3S/c1-2-9-19-15(23)5-6-16(24)22-10-7-13(8-11-22)18-20-17(21-25-18)14-4-3-12-26-14/h3-4,12-13H,2,5-11H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2379 kcal/mol

Physical Properties
Molecular Weight: 376.481 g/mol	logS: -3.80022	SlogP: 2.8105	Reactive groups: 0

Topological Properties
Globularity: 0.0254868	Sterimol/B1: 2.50298	Sterimol/B2: 3.18492	Sterimol/B3: 3.63911
Sterimol/B4: 6.50407	Sterimol/L: 23.9307

Surface and Volume Properties
Accessible surface: 684.005	Positive charged surface: 444.437	Negative charged surface: 239.569	Volume: 352.5
Hydrophobic surface: 530.603	Hydrophilic surface: 153.402

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.