MMsINC Database Search


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MMsINC code: MMs00934273

Type: Neutral
Formula: C₁₄H₂₁NO₃S

SMILES:

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

InChI:

InChI=1/C14H21NO3S/c1-19-10-8-12(14(17)18)15-9-7-13(16)11-5-3-2-4-6-11/h2-6,12-13,15-16H,7-10H2,1H3,(H,17,18)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2115 kcal/mol

Physical Properties
Molecular Weight: 283.392 g/mol	logS: -2.3141	SlogP: 2.0015	Reactive groups: 0

Topological Properties
Globularity: 0.0517794	Sterimol/B1: 2.07329	Sterimol/B2: 2.89515	Sterimol/B3: 4.1449
Sterimol/B4: 9.12777	Sterimol/L: 15.6691

Surface and Volume Properties
Accessible surface: 558.771	Positive charged surface: 336.48	Negative charged surface: 222.291	Volume: 280.375
Hydrophobic surface: 389.48	Hydrophilic surface: 169.291

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.