MMsINC Database Search


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MMsINC code: MMs00518641

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(=O)(=O)(NCCc1ccncc1)Cc1ccccc1

InChI:

InChI=1/C14H16N2O2S/c17-19(18,12-14-4-2-1-3-5-14)16-11-8-13-6-9-15-10-7-13/h1-7,9-10,16H,8,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9157 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -1.73813	SlogP: 2.01007	Reactive groups: 0

Topological Properties
Globularity: 0.0726383	Sterimol/B1: 3.34774	Sterimol/B2: 3.81574	Sterimol/B3: 4.01846
Sterimol/B4: 5.11626	Sterimol/L: 15.8975

Surface and Volume Properties
Accessible surface: 520.079	Positive charged surface: 326.394	Negative charged surface: 193.685	Volume: 260.125
Hydrophobic surface: 425.955	Hydrophilic surface: 94.124

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.