MMsINC Database Search


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MMsINC code: MMs03313736

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1nc(ccc1)C)c1ccc(cc1)CC

InChI:

InChI=1/C14H16N2O2S/c1-3-12-7-9-13(10-8-12)19(17,18)16-14-6-4-5-11(2)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)=17.6818 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -3.40237	SlogP: 2.75319	Reactive groups: 0

Topological Properties
Globularity: 0.114741	Sterimol/B1: 3.55991	Sterimol/B2: 3.93265	Sterimol/B3: 4.29758
Sterimol/B4: 6.21348	Sterimol/L: 13.8552

Surface and Volume Properties
Accessible surface: 494.128	Positive charged surface: 272.38	Negative charged surface: 221.748	Volume: 259
Hydrophobic surface: 378.823	Hydrophilic surface: 115.305

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.