MMsINC Database Search


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MMsINC code: MMs00382906

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(CCC)C=1NC(=O)CC(C=1C#N)c1cc(OCC)c(O)cc1

InChI:

InChI=1/C17H20N2O3S/c1-3-7-23-17-13(10-18)12(9-16(21)19-17)11-5-6-14(20)15(8-11)22-4-2/h5-6,8,12,20H,3-4,7,9H2,1-2H3,(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9411 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -4.04859	SlogP: 3.27278	Reactive groups: 0

Topological Properties
Globularity: 0.0895585	Sterimol/B1: 4.25144	Sterimol/B2: 4.33344	Sterimol/B3: 5.2845
Sterimol/B4: 5.37108	Sterimol/L: 17.8644

Surface and Volume Properties
Accessible surface: 600.091	Positive charged surface: 373.651	Negative charged surface: 226.44	Volume: 312.375
Hydrophobic surface: 354.898	Hydrophilic surface: 245.193

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.