MMsINC Database Search


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MMsINC code: MMs02330629

Type: Neutral
Formula: C₆H₉NO₄S

SMILES:

S1CC(NC1(C(O)=O)C)C(O)=O

InChI:

InChI=1/C6H9NO4S/c1-6(5(10)11)7-3(2-12-6)4(8)9/h3,7H,2H2,1H3,(H,8,9)(H,10,11)/t3-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9579 kcal/mol

Physical Properties
Molecular Weight: 191.207 g/mol	logS: -0.87305	SlogP: -0.4232	Reactive groups: 0

Topological Properties
Globularity: 0.18389	Sterimol/B1: 2.26206	Sterimol/B2: 2.72805	Sterimol/B3: 4.46687
Sterimol/B4: 5.18738	Sterimol/L: 11.1365

Surface and Volume Properties
Accessible surface: 350.075	Positive charged surface: 198.61	Negative charged surface: 151.465	Volume: 154.25
Hydrophobic surface: 103.338	Hydrophilic surface: 246.737

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02330630
NCID-ZINC01701053