MMsINC Database Search


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MMsINC code: MMs02110205

Type: Tautomer
Formula: C₁₄H₁₀N₂O₂S

SMILES:

s1cccc1/C(=C\Nc1ccc(cc1)C(O)=O)/C#N

InChI:

InChI=1/C14H10N2O2S/c15-8-11(13-2-1-7-19-13)9-16-12-5-3-10(4-6-12)14(17)18/h1-7,9,16H,(H,17,18)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7115 kcal/mol

Physical Properties
Molecular Weight: 270.312 g/mol	logS: -3.38484	SlogP: 3.42288	Reactive groups: 0

Topological Properties
Globularity: 0.020784	Sterimol/B1: 2.60705	Sterimol/B2: 2.92201	Sterimol/B3: 4.20055
Sterimol/B4: 6.41777	Sterimol/L: 15.6465

Surface and Volume Properties
Accessible surface: 501.154	Positive charged surface: 220.279	Negative charged surface: 280.875	Volume: 245.375
Hydrophobic surface: 327.458	Hydrophilic surface: 173.696

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

search links for this molecule:

Parent related molecule:

MMs02110204
KEYORGANICS-ZINC02508361