MMsINC Database Search


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MMsINC code: MMs01711081

Type: Neutral
Formula: C₁₈H₁₇NO₄S

SMILES:

S(CC(=O)NC(=O)Cc1ccccc1)c1cc2OCCOc2cc1

InChI:

InChI=1/C18H17NO4S/c20-17(10-13-4-2-1-3-5-13)19-18(21)12-24-14-6-7-15-16(11-14)23-9-8-22-15/h1-7,11H,8-10,12H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5257 kcal/mol

Physical Properties
Molecular Weight: 343.403 g/mol	logS: -5.04513	SlogP: 2.43537	Reactive groups: 0

Topological Properties
Globularity: 0.0235111	Sterimol/B1: 3.02449	Sterimol/B2: 3.59777	Sterimol/B3: 3.73881
Sterimol/B4: 4.82871	Sterimol/L: 21.0042

Surface and Volume Properties
Accessible surface: 606.246	Positive charged surface: 378.35	Negative charged surface: 227.896	Volume: 313.625
Hydrophobic surface: 476.943	Hydrophilic surface: 129.303

Pharmacophoric Properties
Hydrogen bond donors: 1	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.