MMsINC Database Search


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MMsINC code: MMs02391325

Type: Neutral
Formula: C₈H₁₅NO₃S

SMILES:

SC(C(NC(=O)C)C(O)=O)(CC)C

InChI:

InChI=1/C8H15NO3S/c1-4-8(3,13)6(7(11)12)9-5(2)10/h6,13H,4H2,1-3H3,(H,9,10)(H,11,12)/t6-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.787 kcal/mol

Physical Properties
Molecular Weight: 205.278 g/mol	logS: -1.61096	SlogP: 0.6742	Reactive groups: 1

Topological Properties
Globularity: 0.135225	Sterimol/B1: 3.22848	Sterimol/B2: 3.33565	Sterimol/B3: 4.12646
Sterimol/B4: 5.44827	Sterimol/L: 12.0704

Surface and Volume Properties
Accessible surface: 386.882	Positive charged surface: 229.762	Negative charged surface: 157.12	Volume: 190.875
Hydrophobic surface: 207.27	Hydrophilic surface: 179.612

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

MMs02391326
NCID-ZINC04558445