MMsINC Database Search


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MMsINC code: MMs00292108

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S

SMILES:

S(CCC)C=1NC(=O)CC(C=1C#N)c1ccccc1OCC

InChI:

InChI=1/C17H20N2O2S/c1-3-9-22-17-14(11-18)13(10-16(20)19-17)12-7-5-6-8-15(12)21-4-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.226 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -4.41054	SlogP: 3.56718	Reactive groups: 0

Topological Properties
Globularity: 0.0926312	Sterimol/B1: 3.55867	Sterimol/B2: 4.96934	Sterimol/B3: 5.13146
Sterimol/B4: 5.14674	Sterimol/L: 17.2353

Surface and Volume Properties
Accessible surface: 578.62	Positive charged surface: 351.226	Negative charged surface: 227.394	Volume: 308
Hydrophobic surface: 389.39	Hydrophilic surface: 189.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.