MMsINC Database Search


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MMsINC code: MMs00109555

Type: Neutral
Formula: C₁₄H₁₉NO₄S

SMILES:

S(=O)(=O)(NC1CC(CCC1)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C14H19NO4S/c1-10-5-7-13(8-6-10)20(18,19)15-12-4-2-3-11(9-12)14(16)17/h5-8,11-12,15H,2-4,9H2,1H3,(H,16,17)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.5306 kcal/mol

Physical Properties
Molecular Weight: 297.375 g/mol	logS: -2.40502	SlogP: 1.91672	Reactive groups: 0

Topological Properties
Globularity: 0.122206	Sterimol/B1: 2.78062	Sterimol/B2: 3.75014	Sterimol/B3: 5.25469
Sterimol/B4: 5.90455	Sterimol/L: 14.2071

Surface and Volume Properties
Accessible surface: 507.146	Positive charged surface: 298.989	Negative charged surface: 208.158	Volume: 269.25
Hydrophobic surface: 352.495	Hydrophilic surface: 154.651

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00109556
ASINEX-ZINC00287847