MMsINC Database Search


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MMsINC code: MMs01362228

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C15H17NO2S/c1-12-7-6-10-15(11-12)19(17,18)16-13(2)14-8-4-3-5-9-14/h3-11,13,16H,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2505 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.79189	SlogP: 3.13002	Reactive groups: 0

Topological Properties
Globularity: 0.265768	Sterimol/B1: 2.56851	Sterimol/B2: 3.65292	Sterimol/B3: 6.07793
Sterimol/B4: 6.1828	Sterimol/L: 12.4923

Surface and Volume Properties
Accessible surface: 501.937	Positive charged surface: 265.445	Negative charged surface: 236.492	Volume: 263.5
Hydrophobic surface: 411.186	Hydrophilic surface: 90.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.