MMsINC Database Search


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MMsINC code: MMs02625583

Type: Neutral
Formula: C₁₄H₁₂N₂O₂S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C14H12N2O2S/c1-19(17,18)12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6256 kcal/mol

Physical Properties
Molecular Weight: 272.328 g/mol	logS: -3.15159	SlogP: 2.4511	Reactive groups: 0

Topological Properties
Globularity: 0.0259136	Sterimol/B1: 2.00128	Sterimol/B2: 3.8757	Sterimol/B3: 4.01336
Sterimol/B4: 4.16735	Sterimol/L: 16.0173

Surface and Volume Properties
Accessible surface: 474.585	Positive charged surface: 233.858	Negative charged surface: 240.728	Volume: 246.75
Hydrophobic surface: 380.185	Hydrophilic surface: 94.4

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.