MMsINC Database Search


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MMsINC code: MMs02117920

Type: Neutral
Formula: C₁₄H₁₀N₂O₂S

SMILES:

s1cc(cc1)/C(=C\Nc1ccc(cc1)C(O)=O)/C#N

InChI:

InChI=1/C14H10N2O2S/c15-7-12(11-5-6-19-9-11)8-16-13-3-1-10(2-4-13)14(17)18/h1-6,8-9,16H,(H,17,18)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7139 kcal/mol

Physical Properties
Molecular Weight: 270.312 g/mol	logS: -3.23192	SlogP: 3.42288	Reactive groups: 0

Topological Properties
Globularity: 0.0347954	Sterimol/B1: 2.87724	Sterimol/B2: 3.16685	Sterimol/B3: 3.63663
Sterimol/B4: 6.987	Sterimol/L: 15.1456

Surface and Volume Properties
Accessible surface: 491.27	Positive charged surface: 216.705	Negative charged surface: 274.565	Volume: 247
Hydrophobic surface: 318.476	Hydrophilic surface: 172.794

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02117921
KEYORGANICS-ZINC04038768