MMsINC Database Search


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MMsINC code: MMs01574927

Type: Neutral
Formula: C₁₈H₁₈N₂OS

SMILES:

S(C(C(=O)Nc1cc(ccc1)C#N)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H18N2OS/c1-12-7-8-17(9-13(12)2)22-14(3)18(21)20-16-6-4-5-15(10-16)11-19/h4-10,14H,1-3H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5031 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -6.02869	SlogP: 4.29442	Reactive groups: 0

Topological Properties
Globularity: 0.0627088	Sterimol/B1: 3.41515	Sterimol/B2: 3.76105	Sterimol/B3: 4.61335
Sterimol/B4: 4.78094	Sterimol/L: 17.7227

Surface and Volume Properties
Accessible surface: 584.102	Positive charged surface: 320.641	Negative charged surface: 263.461	Volume: 308.125
Hydrophobic surface: 422.557	Hydrophilic surface: 161.545

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.