MMsINC Database Search


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MMsINC code: MMs00758462

Type: Neutral
Formula: C₁₁H₁₆N₂OS

SMILES:

s1c2c(cc1)C(NC(=O)NC)CCCC2

InChI:

InChI=1/C11H16N2OS/c1-12-11(14)13-9-4-2-3-5-10-8(9)6-7-15-10/h6-7,9H,2-5H2,1H3,(H2,12,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.64514 kcal/mol

Physical Properties
Molecular Weight: 224.328 g/mol	logS: -1.96808	SlogP: 2.54007	Reactive groups: 1

Topological Properties
Globularity: 0.202945	Sterimol/B1: 3.26487	Sterimol/B2: 3.75575	Sterimol/B3: 4.29868
Sterimol/B4: 5.24786	Sterimol/L: 12.4394

Surface and Volume Properties
Accessible surface: 426.445	Positive charged surface: 291.532	Negative charged surface: 134.913	Volume: 215.25
Hydrophobic surface: 370.741	Hydrophilic surface: 55.704

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.