MMsINC Database Search


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MMsINC code: MMs00850412

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

S(=O)(=O)(NC1CCCc2c1cccc2)c1c2ncccc2ccc1

InChI:

InChI=1/C19H18N2O2S/c22-24(23,18-12-4-8-15-9-5-13-20-19(15)18)21-17-11-3-7-14-6-1-2-10-16(14)17/h1-2,4-6,8-10,12-13,17,21H,3,7,11H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4149 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -4.48016	SlogP: 3.68617	Reactive groups: 0

Topological Properties
Globularity: 0.34272	Sterimol/B1: 2.20649	Sterimol/B2: 2.45337	Sterimol/B3: 6.83368
Sterimol/B4: 8.00855	Sterimol/L: 12.3286

Surface and Volume Properties
Accessible surface: 513.132	Positive charged surface: 301.308	Negative charged surface: 209.025	Volume: 312
Hydrophobic surface: 432.608	Hydrophilic surface: 80.524

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.