MMsINC Database Search


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MMsINC code: MMs01223248

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)CC

InChI:

InChI=1/C15H17NO2S/c1-3-13-9-11-15(12-10-13)19(17,18)16(2)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6166 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -4.11144	SlogP: 3.07407	Reactive groups: 0

Topological Properties
Globularity: 0.106194	Sterimol/B1: 3.50456	Sterimol/B2: 3.69097	Sterimol/B3: 4.00352
Sterimol/B4: 5.38635	Sterimol/L: 14.6004

Surface and Volume Properties
Accessible surface: 503.197	Positive charged surface: 299.575	Negative charged surface: 203.621	Volume: 266.125
Hydrophobic surface: 429.482	Hydrophilic surface: 73.715

Pharmacophoric Properties
Hydrogen bond donors: 0	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.