MMsINC Database Search


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MMsINC code: MMs00059975

Type: Neutral
Formula: C₁₄H₂₁NO₂S

SMILES:

S(=O)(=O)(NC1CCCCCC1)Cc1ccccc1

InChI:

InChI=1/C14H21NO2S/c16-18(17,12-13-8-4-3-5-9-13)15-14-10-6-1-2-7-11-14/h3-5,8-9,14-15H,1-2,6-7,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0326 kcal/mol

Physical Properties
Molecular Weight: 267.393 g/mol	logS: -3.15326	SlogP: 3.0952	Reactive groups: 0

Topological Properties
Globularity: 0.104645	Sterimol/B1: 3.36067	Sterimol/B2: 3.43314	Sterimol/B3: 4.0826
Sterimol/B4: 4.59158	Sterimol/L: 14.5111

Surface and Volume Properties
Accessible surface: 488.866	Positive charged surface: 310.203	Negative charged surface: 178.662	Volume: 259.875
Hydrophobic surface: 420.376	Hydrophilic surface: 68.49

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.