MMsINC Database Search


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MMsINC code: MMs00104275

Type: Neutral
Formula: C₁₄H₂₁NO₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C14H21NO4S/c1-11-5-4-8-15(10-11)20(16,17)12-6-7-13(18-2)14(9-12)19-3/h6-7,9,11H,4-5,8,10H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1015 kcal/mol

Physical Properties
Molecular Weight: 299.391 g/mol	logS: -2.35512	SlogP: 2.1244	Reactive groups: 0

Topological Properties
Globularity: 0.0778344	Sterimol/B1: 2.33106	Sterimol/B2: 2.89127	Sterimol/B3: 4.74979
Sterimol/B4: 7.27315	Sterimol/L: 14.7266

Surface and Volume Properties
Accessible surface: 520.691	Positive charged surface: 388.046	Negative charged surface: 132.645	Volume: 277.625
Hydrophobic surface: 429.064	Hydrophilic surface: 91.627

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.