MMsINC Database Search


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MMsINC code: MMs00486170

Type: Neutral
Formula: C₁₃H₁₇NO₄S

SMILES:

S(=O)(=O)(N1CCCCC1C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H17NO4S/c1-10-4-2-3-9-14(10)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8,10H,2-4,9H2,1H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6028 kcal/mol

Physical Properties
Molecular Weight: 283.348 g/mol	logS: -2.3492	SlogP: 1.9479	Reactive groups: 0

Topological Properties
Globularity: 0.094406	Sterimol/B1: 2.39506	Sterimol/B2: 3.6893	Sterimol/B3: 3.91006
Sterimol/B4: 6.02545	Sterimol/L: 14.4843

Surface and Volume Properties
Accessible surface: 473.234	Positive charged surface: 286.916	Negative charged surface: 186.318	Volume: 250.75
Hydrophobic surface: 316.135	Hydrophilic surface: 157.099

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00486171
CHEMBLOCK-ZINC00033305