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MMsINC code: MMs03385228

Type: Neutral
Formula: C₁₄H₁₉NO₃S

SMILES:

S(CCC(NC(=O)c1ccccc1)C(O)=O)CCC

InChI:

InChI=1/C14H19NO3S/c1-2-9-19-10-8-12(14(17)18)15-13(16)11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2786 kcal/mol

Physical Properties
Molecular Weight: 281.376 g/mol	logS: -3.24948	SlogP: 2.4029	Reactive groups: 0

Topological Properties
Globularity: 0.0672262	Sterimol/B1: 3.13841	Sterimol/B2: 3.21342	Sterimol/B3: 3.96429
Sterimol/B4: 8.72428	Sterimol/L: 15.6995

Surface and Volume Properties
Accessible surface: 557.087	Positive charged surface: 338.824	Negative charged surface: 218.263	Volume: 274.75
Hydrophobic surface: 384.471	Hydrophilic surface: 172.616

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

MMs03385229
PUBCHEM-ZINC05785336