MMsINC Database Search


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MMsINC code: MMs02362584

Type: Neutral
Formula: C₁₃H₁₇NO₃S

SMILES:

S(C(CC)(C(O)=O)c1ccccc1)C(C(=O)N)C

InChI:

InChI=1/C13H17NO3S/c1-3-13(12(16)17,18-9(2)11(14)15)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H2,14,15)(H,16,17)/t9-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9274 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -3.48091	SlogP: 2.295	Reactive groups: 0

Topological Properties
Globularity: 0.197721	Sterimol/B1: 2.03567	Sterimol/B2: 2.48035	Sterimol/B3: 5.52698
Sterimol/B4: 6.28889	Sterimol/L: 13.4564

Surface and Volume Properties
Accessible surface: 458.551	Positive charged surface: 268.62	Negative charged surface: 189.931	Volume: 249
Hydrophobic surface: 250.969	Hydrophilic surface: 207.582

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02362585
NCID-ZINC01752261