MMsINC Database Search


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MMsINC code: MMs00835206

Type: Neutral
Formula: C₁₅H₂₁NO₂S

SMILES:

S(=O)(=O)(NCCC=1CCCCC=1)c1ccc(cc1)C

InChI:

InChI=1/C15H21NO2S/c1-13-7-9-15(10-8-13)19(17,18)16-12-11-14-5-3-2-4-6-14/h5,7-10,16H,2-4,6,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1482 kcal/mol

Physical Properties
Molecular Weight: 279.404 g/mol	logS: -3.66413	SlogP: 3.16382	Reactive groups: 0

Topological Properties
Globularity: 0.0882931	Sterimol/B1: 2.35908	Sterimol/B2: 3.57712	Sterimol/B3: 3.81711
Sterimol/B4: 7.8125	Sterimol/L: 14.7104

Surface and Volume Properties
Accessible surface: 534.127	Positive charged surface: 335.444	Negative charged surface: 198.684	Volume: 276.375
Hydrophobic surface: 440.016	Hydrophilic surface: 94.111

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.