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MMsINC code: MMs02626065

Type: Ionized
Formula: C₁₆H₁₅N₂O₃S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1cc(C#N)c(OCC(C)C)cc1

InChI:

InChI=1/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6067 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -4.76839	SlogP: 2.3885	Reactive groups: 0

Topological Properties
Globularity: 0.0224555	Sterimol/B1: 2.42646	Sterimol/B2: 2.81087	Sterimol/B3: 3.54386
Sterimol/B4: 7.51649	Sterimol/L: 17.8147

Surface and Volume Properties
Accessible surface: 562.603	Positive charged surface: 308.575	Negative charged surface: 254.028	Volume: 292.375
Hydrophobic surface: 356.548	Hydrophilic surface: 206.055

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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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Parent related molecule:

MMs02626064
PUBCHEM-ZINC00005423