MMsINC Database Search


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MMsINC code: MMs02521995

Type: Neutral
Formula: C₁₆H₁₇NO₅S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(OC)=O)c1cc(ccc1OC)C

InChI:

InChI=1/C16H17NO5S/c1-11-4-9-14(21-2)15(10-11)23(19,20)17-13-7-5-12(6-8-13)16(18)22-3/h4-10,17H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.419 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -3.95275	SlogP: 2.59102	Reactive groups: 0

Topological Properties
Globularity: 0.184821	Sterimol/B1: 2.09354	Sterimol/B2: 3.79626	Sterimol/B3: 4.90692
Sterimol/B4: 8.41901	Sterimol/L: 14.7129

Surface and Volume Properties
Accessible surface: 560.496	Positive charged surface: 366.794	Negative charged surface: 193.702	Volume: 299.25
Hydrophobic surface: 440.384	Hydrophilic surface: 120.112

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.