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MMsINC code: MMs02107736

Type: Neutral
Formula: C₁₇H₁₄N₂O₃S

SMILES:

S(C(C(=O)Nc1ccc(cc1)C#N)c1ccccc1)CC(O)=O

InChI:

InChI=1/C17H14N2O3S/c18-10-12-6-8-14(9-7-12)19-17(22)16(23-11-15(20)21)13-4-2-1-3-5-13/h1-9,16H,11H2,(H,19,22)(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.244 kcal/mol

Physical Properties
Molecular Weight: 326.376 g/mol	logS: -4.69352	SlogP: 3.15138	Reactive groups: 0

Topological Properties
Globularity: 0.150177	Sterimol/B1: 2.18176	Sterimol/B2: 3.49586	Sterimol/B3: 4.37523
Sterimol/B4: 9.63012	Sterimol/L: 15.8363

Surface and Volume Properties
Accessible surface: 576.097	Positive charged surface: 299.455	Negative charged surface: 276.642	Volume: 299.875
Hydrophobic surface: 349.064	Hydrophilic surface: 227.033

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02107737
KEYORGANICS-ZINC01402925