MMsINC Database Search


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MMsINC code: MMs01072200

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(OCC)=O)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9826 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.6997	SlogP: 3.0716	Reactive groups: 0

Topological Properties
Globularity: 0.0919756	Sterimol/B1: 2.90324	Sterimol/B2: 3.15358	Sterimol/B3: 5.35819
Sterimol/B4: 5.68696	Sterimol/L: 18.0442

Surface and Volume Properties
Accessible surface: 564.078	Positive charged surface: 328.076	Negative charged surface: 236.002	Volume: 292
Hydrophobic surface: 429.92	Hydrophilic surface: 134.158

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.