MMsINC Database Search


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MMsINC code: MMs02652679

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(=O)(=O)(NCc1ccncc1)c1ccc(cc1)CC

InChI:

InChI=1/C14H16N2O2S/c1-2-12-3-5-14(6-4-12)19(17,18)16-11-13-7-9-15-10-8-13/h3-10,16H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.803 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -2.72176	SlogP: 2.38887	Reactive groups: 0

Topological Properties
Globularity: 0.0806775	Sterimol/B1: 3.27276	Sterimol/B2: 4.14041	Sterimol/B3: 4.29517
Sterimol/B4: 5.03238	Sterimol/L: 16.3319

Surface and Volume Properties
Accessible surface: 509.511	Positive charged surface: 318.989	Negative charged surface: 190.523	Volume: 260.125
Hydrophobic surface: 385.453	Hydrophilic surface: 124.058

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.