MMsINC Database Search


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MMsINC code: MMs02388080

Type: Neutral
Formula: C₉H₁₅NO₄S

SMILES:

S1CC(NC(=O)CC1CC(O)C)C(O)=O

InChI:

InChI=1/C9H15NO4S/c1-5(11)2-6-3-8(12)10-7(4-15-6)9(13)14/h5-7,11H,2-4H2,1H3,(H,10,12)(H,13,14)/t5-,6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8344 kcal/mol

Physical Properties
Molecular Weight: 233.288 g/mol	logS: -1.10803	SlogP: -0.1678	Reactive groups: 0

Topological Properties
Globularity: 0.183449	Sterimol/B1: 3.65161	Sterimol/B2: 3.7916	Sterimol/B3: 3.83776
Sterimol/B4: 4.33848	Sterimol/L: 11.6285

Surface and Volume Properties
Accessible surface: 401.727	Positive charged surface: 273.702	Negative charged surface: 128.025	Volume: 201
Hydrophobic surface: 189.202	Hydrophilic surface: 212.525

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02388081
NCID-ZINC04430158