MMsINC Database Search


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MMsINC code: MMs02650879

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

S(=O)(=O)(NCC(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H17NO2S/c1-13(14-8-4-2-5-9-14)12-16-19(17,18)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5885 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.254	SlogP: 2.7686	Reactive groups: 0

Topological Properties
Globularity: 0.135681	Sterimol/B1: 2.28451	Sterimol/B2: 3.74178	Sterimol/B3: 4.03001
Sterimol/B4: 6.82855	Sterimol/L: 13.4293

Surface and Volume Properties
Accessible surface: 509.885	Positive charged surface: 269.077	Negative charged surface: 240.809	Volume: 264.5
Hydrophobic surface: 414.059	Hydrophilic surface: 95.826

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.