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MMsINC code: MMs03862929

Type: Neutral
Formula: C₉H₁₇NO₄S

SMILES:

S(C(CCO)C)CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C9H17NO4S/c1-6(3-4-11)15-5-8(9(13)14)10-7(2)12/h6,8,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9316 kcal/mol

Physical Properties
Molecular Weight: 235.304 g/mol	logS: -1.08463	SlogP: 0.0798	Reactive groups: 0

Topological Properties
Globularity: 0.0636292	Sterimol/B1: 2.90294	Sterimol/B2: 2.96554	Sterimol/B3: 3.13838
Sterimol/B4: 6.85354	Sterimol/L: 11.885

Surface and Volume Properties
Accessible surface: 471.102	Positive charged surface: 312.275	Negative charged surface: 158.827	Volume: 219.25
Hydrophobic surface: 246.514	Hydrophilic surface: 224.588

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03862930
PUBCHEM-ZINC06795414