MMsINC Database Search


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MMsINC code: MMs00659453

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

s1cccc1C(=O)Nc1cc2OCCOc2cc1C(O)CC

InChI:

InChI=1/C16H17NO4S/c1-2-12(18)10-8-13-14(21-6-5-20-13)9-11(10)17-16(19)15-4-3-7-22-15/h3-4,7-9,12,18H,2,5-6H2,1H3,(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3256 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.71114	SlogP: 3.3105	Reactive groups: 0

Topological Properties
Globularity: 0.0500345	Sterimol/B1: 2.17011	Sterimol/B2: 2.49208	Sterimol/B3: 4.08261
Sterimol/B4: 9.13803	Sterimol/L: 15.8423

Surface and Volume Properties
Accessible surface: 541.316	Positive charged surface: 336.976	Negative charged surface: 204.34	Volume: 287.625
Hydrophobic surface: 431.564	Hydrophilic surface: 109.752

Pharmacophoric Properties
Hydrogen bond donors: 2	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.