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MMsINC code: MMs03219620

Type: Ionized
Formula: C₈H₁₃NO₃S

SMILES:

S1(CC1)=[CH]C(NC(=O)C)C(OC)=O

InChI:

InChI=1/C8H13NO3S/c1-6(10)9-7(8(11)12-2)5-13-3-4-13/h5,7H,3-4H2,1-2H3,(H,9,10)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.2021 kcal/mol

Physical Properties
Molecular Weight: 203.262 g/mol	logS: -1.17052	SlogP: -0.54221	Reactive groups: 0

Topological Properties
Globularity: 0.17242	Sterimol/B1: 2.02206	Sterimol/B2: 3.09664	Sterimol/B3: 3.43745
Sterimol/B4: 8.13689	Sterimol/L: 10.9107

Surface and Volume Properties
Accessible surface: 418.968	Positive charged surface: 287.265	Negative charged surface: 131.703	Volume: 192.375
Hydrophobic surface: 293.841	Hydrophilic surface: 125.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs03219619
PUBCHEM-ZINC05167394