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MMsINC code: MMs03076134

Type: Neutral
Formula: C₇H₁₃NO₃S

SMILES:

SCC(NC(=O)C(C)C)C(O)=O

InChI:

InChI=1/C7H13NO3S/c1-4(2)6(9)8-5(3-12)7(10)11/h4-5,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3489 kcal/mol

Physical Properties
Molecular Weight: 191.251 g/mol	logS: -1.15831	SlogP: 0.1416	Reactive groups: 1

Topological Properties
Globularity: 0.160013	Sterimol/B1: 2.06564	Sterimol/B2: 3.61923	Sterimol/B3: 4.83985
Sterimol/B4: 5.12363	Sterimol/L: 11.6189

Surface and Volume Properties
Accessible surface: 379.477	Positive charged surface: 249.018	Negative charged surface: 130.459	Volume: 173.75
Hydrophobic surface: 190.801	Hydrophilic surface: 188.676

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

MMs03076135
PUBCHEM-ZINC03785911