MMsINC Database Search


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MMsINC code: MMs00059786

Type: Neutral
Formula: C₁₃H₁₄N₂O₃S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1ccc(OC)cc1

InChI:

InChI=1/C13H14N2O3S/c1-18-12-5-7-13(8-6-12)19(16,17)15-10-11-4-2-3-9-14-11/h2-9,15H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7996 kcal/mol

Physical Properties
Molecular Weight: 278.332 g/mol	logS: -1.93592	SlogP: 1.8351	Reactive groups: 0

Topological Properties
Globularity: 0.0920077	Sterimol/B1: 2.19276	Sterimol/B2: 3.15282	Sterimol/B3: 4.30077
Sterimol/B4: 6.93343	Sterimol/L: 15.7286

Surface and Volume Properties
Accessible surface: 504.715	Positive charged surface: 313.559	Negative charged surface: 191.156	Volume: 249.625
Hydrophobic surface: 395.713	Hydrophilic surface: 109.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.