MMsINC Database Search


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MMsINC code: MMs01303136

Type: Neutral
Formula: C₁₃H₁₂N₂O₃S

SMILES:

S(C(=O)c1cc(OC)cc(OC)c1)c1ncccn1

InChI:

InChI=1/C13H12N2O3S/c1-17-10-6-9(7-11(8-10)18-2)12(16)19-13-14-4-3-5-15-13/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3774 kcal/mol

Physical Properties
Molecular Weight: 276.316 g/mol	logS: -4.16685	SlogP: 2.4263	Reactive groups: 0

Topological Properties
Globularity: 0.00598161	Sterimol/B1: 2.37467	Sterimol/B2: 2.37499	Sterimol/B3: 2.47479
Sterimol/B4: 7.10225	Sterimol/L: 15.2601

Surface and Volume Properties
Accessible surface: 502.932	Positive charged surface: 358.372	Negative charged surface: 144.56	Volume: 247.625
Hydrophobic surface: 392.952	Hydrophilic surface: 109.98

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.