MMsINC Database Search


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MMsINC code: MMs01626498

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccncc1)c1ccc(cc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3176 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -3.29294	SlogP: 2.83487	Reactive groups: 0

Topological Properties
Globularity: 0.0961571	Sterimol/B1: 3.55527	Sterimol/B2: 3.6906	Sterimol/B3: 3.75882
Sterimol/B4: 5.9763	Sterimol/L: 14.6835

Surface and Volume Properties
Accessible surface: 498.843	Positive charged surface: 327.153	Negative charged surface: 171.691	Volume: 260.25
Hydrophobic surface: 377.4	Hydrophilic surface: 121.443

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.