MMsINC Database Search


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MMsINC code: MMs02388084

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)=39.243 kcal/mol

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

Topological Properties
Globularity: 0.0924539	Sterimol/B1: 2.83221	Sterimol/B2: 2.8659	Sterimol/B3: 3.70175
Sterimol/B4: 5.52457	Sterimol/L: 13.2088

Surface and Volume Properties
Accessible surface: 419.621	Positive charged surface: 259.897	Negative charged surface: 159.725	Volume: 203.875
Hydrophobic surface: 172.957	Hydrophilic surface: 246.664

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

MMs02388085
NCID-ZINC04430160