MMsINC Database Search


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MMsINC code: MMs02191263

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1ncc(cc1)C)c1ccc(cc1)CC

InChI:

InChI=1/C14H16N2O2S/c1-3-12-5-7-13(8-6-12)19(17,18)16-14-9-4-11(2)10-15-14/h4-10H,3H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0551 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -3.24945	SlogP: 2.75319	Reactive groups: 0

Topological Properties
Globularity: 0.0855986	Sterimol/B1: 3.28383	Sterimol/B2: 3.42402	Sterimol/B3: 4.01601
Sterimol/B4: 6.94164	Sterimol/L: 14.3536

Surface and Volume Properties
Accessible surface: 496.454	Positive charged surface: 291.928	Negative charged surface: 204.526	Volume: 258.5
Hydrophobic surface: 383.065	Hydrophilic surface: 113.389

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.