MMsINC Database Search


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MMsINC code: MMs00850411

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7218 kcal/mol

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

Topological Properties
Globularity: 0.166667	Sterimol/B1: 2.50553	Sterimol/B2: 3.2702	Sterimol/B3: 5.34019
Sterimol/B4: 8.17628	Sterimol/L: 12.6887

Surface and Volume Properties
Accessible surface: 533.77	Positive charged surface: 309.167	Negative charged surface: 220.593	Volume: 312.625
Hydrophobic surface: 459.616	Hydrophilic surface: 74.154

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.