MMsINC Database Search


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MMsINC code: MMs03399715

Type: Neutral
Formula: C₁₆H₂₁NO₄S

SMILES:

S1C(c2cc(OCC)c(OCCCCC)cc2)C(=O)NC1=O

InChI:

InChI=1/C16H21NO4S/c1-3-5-6-9-21-12-8-7-11(10-13(12)20-4-2)14-15(18)17-16(19)22-14/h7-8,10,14H,3-6,9H2,1-2H3,(H,17,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2573 kcal/mol

Physical Properties
Molecular Weight: 323.413 g/mol	logS: -5.10239	SlogP: 3.7739	Reactive groups: 0

Topological Properties
Globularity: 0.033135	Sterimol/B1: 3.81477	Sterimol/B2: 3.89345	Sterimol/B3: 4.96232
Sterimol/B4: 8.39308	Sterimol/L: 16.6213

Surface and Volume Properties
Accessible surface: 606.102	Positive charged surface: 383.804	Negative charged surface: 222.299	Volume: 306
Hydrophobic surface: 379.776	Hydrophilic surface: 226.326

Pharmacophoric Properties
Hydrogen bond donors: 1	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.