MMsINC Database Search


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MMsINC code: MMs03327250

Type: Neutral
Formula: C₁₃H₁₂N₂O₂S

SMILES:

s1ccc(\N=C(/C)\c2ccncc2)c1C(OC)=O

InChI:

InChI=1/C13H12N2O2S/c1-9(10-3-6-14-7-4-10)15-11-5-8-18-12(11)13(16)17-2/h3-8H,1-2H3/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4123 kcal/mol

Physical Properties
Molecular Weight: 260.317 g/mol	logS: -2.54604	SlogP: 3.0704	Reactive groups: 0

Topological Properties
Globularity: 0.155296	Sterimol/B1: 1.99847	Sterimol/B2: 3.41857	Sterimol/B3: 4.08094
Sterimol/B4: 7.59099	Sterimol/L: 13.7706

Surface and Volume Properties
Accessible surface: 457.099	Positive charged surface: 301.311	Negative charged surface: 155.788	Volume: 238.25
Hydrophobic surface: 398.509	Hydrophilic surface: 58.59

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.