MMsINC Database Search


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MMsINC code: MMs02657609

Type: Neutral
Formula: C₁₆H₂₁NO₄S

SMILES:

S(=O)(=O)(N1C(CCC1C(OCC)=O)C=C)c1ccc(cc1)C

InChI:

InChI=1/C16H21NO4S/c1-4-13-8-11-15(16(18)21-5-2)17(13)22(19,20)14-9-6-12(3)7-10-14/h4,6-7,9-10,13,15H,1,5,8,11H2,2-3H3/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6291 kcal/mol

Physical Properties
Molecular Weight: 323.413 g/mol	logS: -3.55635	SlogP: 2.26582	Reactive groups: 0

Topological Properties
Globularity: 0.127332	Sterimol/B1: 2.16622	Sterimol/B2: 3.99119	Sterimol/B3: 4.14709
Sterimol/B4: 9.66891	Sterimol/L: 14.2177

Surface and Volume Properties
Accessible surface: 563.441	Positive charged surface: 350.335	Negative charged surface: 213.105	Volume: 304.75
Hydrophobic surface: 452.139	Hydrophilic surface: 111.302

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.