MMsINC Database Search


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MMsINC code: MMs00136416

Type: Neutral
Formula: C₁₅H₂₁NO₅S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(OCC(OC)=O)cc1

InChI:

InChI=1/C15H21NO5S/c1-20-15(17)12-21-13-6-8-14(9-7-13)22(18,19)16-10-4-2-3-5-11-16/h6-9H,2-5,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2936 kcal/mol

Physical Properties
Molecular Weight: 327.401 g/mol	logS: -2.71291	SlogP: 1.8031	Reactive groups: 1

Topological Properties
Globularity: 0.0433708	Sterimol/B1: 2.6485	Sterimol/B2: 3.79482	Sterimol/B3: 4.82857
Sterimol/B4: 4.8611	Sterimol/L: 18.5472

Surface and Volume Properties
Accessible surface: 562.847	Positive charged surface: 384.704	Negative charged surface: 178.143	Volume: 295.125
Hydrophobic surface: 459.91	Hydrophilic surface: 102.937

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.