MMsINC Database Search


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MMsINC code: MMs01937028

Type: Neutral
Formula: C₁₈H₂₂N₂OS

SMILES:

S(CCC)C=1NC(=O)CC(C=1C#N)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H22N2OS/c1-4-9-22-18-16(11-19)15(10-17(21)20-18)14-7-5-13(6-8-14)12(2)3/h5-8,12,15H,4,9-10H2,1-3H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5417 kcal/mol

Physical Properties
Molecular Weight: 314.453 g/mol	logS: -5.53731	SlogP: 4.29188	Reactive groups: 0

Topological Properties
Globularity: 0.115004	Sterimol/B1: 2.33765	Sterimol/B2: 4.50952	Sterimol/B3: 5.49841
Sterimol/B4: 7.16294	Sterimol/L: 15.5227

Surface and Volume Properties
Accessible surface: 585.395	Positive charged surface: 353.844	Negative charged surface: 231.55	Volume: 318.375
Hydrophobic surface: 379.012	Hydrophilic surface: 206.383

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.