MMsINC Database Search


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MMsINC code: MMs03051439

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

S(=O)(=O)(Cc1ccccc1)c1ccc(cc1)C(N)C

InChI:

InChI=1/C15H17NO2S/c1-12(16)14-7-9-15(10-8-14)19(17,18)11-13-5-3-2-4-6-13/h2-10,12H,11,16H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3346 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.2856	SlogP: 3.0421	Reactive groups: 0

Topological Properties
Globularity: 0.0430838	Sterimol/B1: 2.74152	Sterimol/B2: 3.67463	Sterimol/B3: 3.81341
Sterimol/B4: 4.26456	Sterimol/L: 16.868

Surface and Volume Properties
Accessible surface: 516.152	Positive charged surface: 300.312	Negative charged surface: 215.84	Volume: 265
Hydrophobic surface: 389.148	Hydrophilic surface: 127.004

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

MMs03051440
PUBCHEM-ZINC03705663