MMsINC Database Search


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MMsINC code: MMs01406529

Type: Neutral
Formula: C₁₈H₁₈N₂OS

SMILES:

S(Cc1ccccc1C)C(C(=O)Nc1ccccc1C#N)C

InChI:

InChI=1/C18H18N2OS/c1-13-7-3-4-9-16(13)12-22-14(2)18(21)20-17-10-6-5-8-15(17)11-19/h3-10,14H,12H2,1-2H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6353 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -5.49881	SlogP: 4.3935	Reactive groups: 0

Topological Properties
Globularity: 0.074806	Sterimol/B1: 2.22616	Sterimol/B2: 3.52635	Sterimol/B3: 5.65652
Sterimol/B4: 5.97224	Sterimol/L: 17.3251

Surface and Volume Properties
Accessible surface: 581.263	Positive charged surface: 315.024	Negative charged surface: 266.24	Volume: 309.125
Hydrophobic surface: 436.278	Hydrophilic surface: 144.985

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.