MMsINC Database Search


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MMsINC code: MMs01033821

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

s1c(ccc1C(O)=O)CNC(C)c1cc2OCCOc2cc1

InChI:

InChI=1/C16H17NO4S/c1-10(17-9-12-3-5-15(22-12)16(18)19)11-2-4-13-14(8-11)21-7-6-20-13/h2-5,8,10,17H,6-7,9H2,1H3,(H,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.896 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.39908	SlogP: 3.4302	Reactive groups: 0

Topological Properties
Globularity: 0.061688	Sterimol/B1: 2.08922	Sterimol/B2: 3.6344	Sterimol/B3: 3.76684
Sterimol/B4: 7.99575	Sterimol/L: 17.1206

Surface and Volume Properties
Accessible surface: 566.002	Positive charged surface: 355.126	Negative charged surface: 210.876	Volume: 293.125
Hydrophobic surface: 410.764	Hydrophilic surface: 155.238

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.