MMsINC Database Search


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MMsINC code: MMs00484613

Type: Neutral
Formula: C₁₂H₁₅NO₃S

SMILES:

SCC(Cc1ccccc1)C(=O)NCC(O)=O

InChI:

InChI=1/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8152 kcal/mol

Physical Properties
Molecular Weight: 253.322 g/mol	logS: -2.33326	SlogP: 0.97587	Reactive groups: 1

Topological Properties
Globularity: 0.204147	Sterimol/B1: 2.38937	Sterimol/B2: 3.41287	Sterimol/B3: 3.70698
Sterimol/B4: 8.34673	Sterimol/L: 12.722

Surface and Volume Properties
Accessible surface: 467.822	Positive charged surface: 276.793	Negative charged surface: 191.029	Volume: 237.375
Hydrophobic surface: 285.853	Hydrophilic surface: 181.969

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

MMs00484614
BACHEM-ZINC03872336