MMsINC Database Search


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MMsINC code: MMs01123667

Type: Neutral
Formula: C₁₇H₁₈N₂OS

SMILES:

S1CCN(C(=O)CCc2ccccc2)C1c1ccncc1

InChI:

InChI=1/C17H18N2OS/c20-16(7-6-14-4-2-1-3-5-14)19-12-13-21-17(19)15-8-10-18-11-9-15/h1-5,8-11,17H,6-7,12-13H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8537 kcal/mol

Physical Properties
Molecular Weight: 298.41 g/mol	logS: -2.89962	SlogP: 3.38387	Reactive groups: 0

Topological Properties
Globularity: 0.100199	Sterimol/B1: 3.13762	Sterimol/B2: 3.9077	Sterimol/B3: 4.18694
Sterimol/B4: 5.80502	Sterimol/L: 15.6348

Surface and Volume Properties
Accessible surface: 544.79	Positive charged surface: 358.363	Negative charged surface: 186.427	Volume: 294.75
Hydrophobic surface: 466.683	Hydrophilic surface: 78.107

Pharmacophoric Properties
Hydrogen bond donors: 0	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.