MMsINC Database Search


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MMsINC code: MMs02914584

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

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

InChI:

InChI=1/C17H21NO2S/c1-15(2)18(13-16-9-5-3-6-10-16)21(19,20)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3272 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -3.6648	SlogP: 3.9598	Reactive groups: 0

Topological Properties
Globularity: 0.15762	Sterimol/B1: 2.15544	Sterimol/B2: 3.26414	Sterimol/B3: 4.21925
Sterimol/B4: 8.79881	Sterimol/L: 13.15

Surface and Volume Properties
Accessible surface: 514.047	Positive charged surface: 292.94	Negative charged surface: 221.107	Volume: 299.25
Hydrophobic surface: 432.047	Hydrophilic surface: 82

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.