MMsINC Database Search


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MMsINC code: MMs03431071

Type: Neutral
Formula: C₁₄H₁₆N₂OS

SMILES:

SCCC(=O)N1CCc2c([nH]c3c2cccc3)C1

InChI:

InChI=1/C14H16N2OS/c17-14(6-8-18)16-7-5-11-10-3-1-2-4-12(10)15-13(11)9-16/h1-4,15,18H,5-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9898 kcal/mol

Physical Properties
Molecular Weight: 260.361 g/mol	logS: -2.92209	SlogP: 2.63887	Reactive groups: 1

Topological Properties
Globularity: 0.0675553	Sterimol/B1: 2.32057	Sterimol/B2: 4.00838	Sterimol/B3: 4.56611
Sterimol/B4: 4.56866	Sterimol/L: 15.5555

Surface and Volume Properties
Accessible surface: 490.323	Positive charged surface: 311.91	Negative charged surface: 172.57	Volume: 249
Hydrophobic surface: 371.778	Hydrophilic surface: 118.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.