MMsINC Database Search


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MMsINC code: MMs00056533

Type: Neutral
Formula: C₉H₁₇NO₃S

SMILES:

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

InChI:

InChI=1/C9H17NO3S/c1-4-13-9(12)8(5-6-14-3)10-7(2)11/h8H,4-6H2,1-3H3,(H,10,11)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5929 kcal/mol

Physical Properties
Molecular Weight: 219.305 g/mol	logS: -1.6995	SlogP: 0.8073	Reactive groups: 0

Topological Properties
Globularity: 0.0689955	Sterimol/B1: 2.92565	Sterimol/B2: 3.01715	Sterimol/B3: 3.25983
Sterimol/B4: 7.37215	Sterimol/L: 13.8385

Surface and Volume Properties
Accessible surface: 466.351	Positive charged surface: 312.768	Negative charged surface: 153.583	Volume: 215.75
Hydrophobic surface: 337.552	Hydrophilic surface: 128.799

Pharmacophoric Properties
Hydrogen bond donors: 1	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.