MMsINC Database Search


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MMsINC code: MMs00794210

Type: Neutral
Formula: C₁₄H₁₈N₂OS

SMILES:

S=C(N1CCCC1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C14H18N2OS/c1-11(12-7-3-2-4-8-12)15-13(17)14(18)16-9-5-6-10-16/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,15,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8013 kcal/mol

Physical Properties
Molecular Weight: 262.377 g/mol	logS: -3.94908	SlogP: 2.3825	Reactive groups: 0

Topological Properties
Globularity: 0.0718537	Sterimol/B1: 2.22606	Sterimol/B2: 2.23952	Sterimol/B3: 5.15817
Sterimol/B4: 6.31884	Sterimol/L: 15.4046

Surface and Volume Properties
Accessible surface: 514.297	Positive charged surface: 315.801	Negative charged surface: 198.496	Volume: 263.75
Hydrophobic surface: 407.471	Hydrophilic surface: 106.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.