MMsINC Database Search


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MMsINC code: MMs03435172

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S

SMILES:

S(=O)(=O)(NCC=C)c1c2ncccc2ccc1

InChI:

InChI=1/C12H12N2O2S/c1-2-8-14-17(15,16)11-7-3-5-10-6-4-9-13-12(10)11/h2-7,9,14H,1,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5931 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -2.30763	SlogP: 1.6991	Reactive groups: 0

Topological Properties
Globularity: 0.149161	Sterimol/B1: 2.097	Sterimol/B2: 4.37642	Sterimol/B3: 5.55378
Sterimol/B4: 6.18751	Sterimol/L: 11.8402

Surface and Volume Properties
Accessible surface: 437.238	Positive charged surface: 227.549	Negative charged surface: 204.41	Volume: 224.875
Hydrophobic surface: 294.001	Hydrophilic surface: 143.237

Pharmacophoric Properties
Hydrogen bond donors: 1	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.