MMsINC Database Search


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MMsINC code: MMs00110103

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

S(=O)(=O)(NCc1ccccc1C)c1ccc(cc1)C

InChI:

InChI=1/C15H17NO2S/c1-12-7-9-15(10-8-12)19(17,18)16-11-14-6-4-3-5-13(14)2/h3-10,16H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0406 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.9386	SlogP: 3.04834	Reactive groups: 0

Topological Properties
Globularity: 0.1036	Sterimol/B1: 2.83296	Sterimol/B2: 3.09512	Sterimol/B3: 5.30255
Sterimol/B4: 6.072	Sterimol/L: 15.4081

Surface and Volume Properties
Accessible surface: 508.231	Positive charged surface: 271.388	Negative charged surface: 236.843	Volume: 265
Hydrophobic surface: 426.359	Hydrophilic surface: 81.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.