MMsINC Database Search


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MMsINC code: MMs00703978

Type: Neutral
Formula: C₁₆H₂₄N₂OS

SMILES:

S=C(Nc1ccc(cc1)CCCC)N1CCC(O)CC1

InChI:

InChI=1/C16H24N2OS/c1-2-3-4-13-5-7-14(8-6-13)17-16(20)18-11-9-15(19)10-12-18/h5-8,15,19H,2-4,9-12H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1368 kcal/mol

Physical Properties
Molecular Weight: 292.447 g/mol	logS: -5.1452	SlogP: 3.18267	Reactive groups: 0

Topological Properties
Globularity: 0.0364753	Sterimol/B1: 2.49215	Sterimol/B2: 3.19798	Sterimol/B3: 4.39077
Sterimol/B4: 5.03013	Sterimol/L: 18.9929

Surface and Volume Properties
Accessible surface: 566.536	Positive charged surface: 395.258	Negative charged surface: 171.278	Volume: 299.75
Hydrophobic surface: 433.519	Hydrophilic surface: 133.017

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.