MMsINC Database Search


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MMsINC code: MMs00794998

Type: Neutral
Formula: C₁₆H₁₈N₂OS

SMILES:

S=C(N1CCCCC1)C(=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C16H18N2OS/c1-11-14(12-7-3-4-8-13(12)17-11)15(19)16(20)18-9-5-2-6-10-18/h3-4,7-8,17H,2,5-6,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.242 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -4.58571	SlogP: 3.47232	Reactive groups: 0

Topological Properties
Globularity: 0.0880652	Sterimol/B1: 2.24177	Sterimol/B2: 3.75262	Sterimol/B3: 3.85416
Sterimol/B4: 8.58805	Sterimol/L: 13.2199

Surface and Volume Properties
Accessible surface: 493.923	Positive charged surface: 289.096	Negative charged surface: 200.807	Volume: 281.125
Hydrophobic surface: 387.667	Hydrophilic surface: 106.256

Pharmacophoric Properties
Hydrogen bond donors: 1	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.