MMsINC Database Search


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MMsINC code: MMs00112143

Type: Neutral
Formula: C₁₅H₁₄N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(N\C=C\C(=O)c2ccccc2)cc1

InChI:

InChI=1/C15H14N2O3S/c16-21(19,20)14-8-6-13(7-9-14)17-11-10-15(18)12-4-2-1-3-5-12/h1-11,17H,(H2,16,19,20)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9794 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -3.77977	SlogP: 2.1425	Reactive groups: 1

Topological Properties
Globularity: 0.0122106	Sterimol/B1: 2.97734	Sterimol/B2: 3.04617	Sterimol/B3: 3.93706
Sterimol/B4: 4.16745	Sterimol/L: 18.4215

Surface and Volume Properties
Accessible surface: 540.514	Positive charged surface: 253.46	Negative charged surface: 287.053	Volume: 271.375
Hydrophobic surface: 358.175	Hydrophilic surface: 182.339

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

MMs00112145
ASINEX-ZINC00296023