MMsINC Database Search


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MMsINC code: MMs00793636

Type: Neutral
Formula: C₁₇H₁₃NO₂S

SMILES:

S(C)c1ccc(cc1)\C=C(\C#N)/c1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H13NO2S/c1-21-16-8-2-12(3-9-16)10-15(11-18)13-4-6-14(7-5-13)17(19)20/h2-10H,1H3,(H,19,20)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7887 kcal/mol

Physical Properties
Molecular Weight: 295.362 g/mol	logS: -5.00992	SlogP: 4.17088	Reactive groups: 0

Topological Properties
Globularity: 0.120265	Sterimol/B1: 3.45742	Sterimol/B2: 3.55342	Sterimol/B3: 4.03456
Sterimol/B4: 8.23533	Sterimol/L: 13.2208

Surface and Volume Properties
Accessible surface: 519.962	Positive charged surface: 265.64	Negative charged surface: 254.322	Volume: 279.125
Hydrophobic surface: 306.486	Hydrophilic surface: 213.476

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00793637
CHEMBRIDGE-ZINC04821453