MMsINC Database Search


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MMsINC code: MMs00873090

Type: Neutral
Formula: C₁₃H₁₉NO₃S

SMILES:

S(CCC(NC(OCc1ccccc1)=O)CO)C

InChI:

InChI=1/C13H19NO3S/c1-18-8-7-12(9-15)14-13(16)17-10-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3,(H,14,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0701 kcal/mol

Physical Properties
Molecular Weight: 269.365 g/mol	logS: -2.59894	SlogP: 2.2932	Reactive groups: 0

Topological Properties
Globularity: 0.0616155	Sterimol/B1: 2.09918	Sterimol/B2: 2.83027	Sterimol/B3: 3.78822
Sterimol/B4: 8.73533	Sterimol/L: 15.1948

Surface and Volume Properties
Accessible surface: 543.661	Positive charged surface: 351.196	Negative charged surface: 192.465	Volume: 264.875
Hydrophobic surface: 404.216	Hydrophilic surface: 139.445

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.