MMsINC Database Search


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MMsINC code: MMs03279508

Type: Neutral
Formula: C₆H₉NO₃S

SMILES:

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

InChI:

InChI=1/C6H9NO3S/c1-2-10-5(8)4-3-11-6(9)7-4/h4H,2-3H2,1H3,(H,7,9)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7003 kcal/mol

Physical Properties
Molecular Weight: 175.208 g/mol	logS: -1.69517	SlogP: 0.3745	Reactive groups: 0

Topological Properties
Globularity: 0.0763718	Sterimol/B1: 2.92705	Sterimol/B2: 3.20541	Sterimol/B3: 3.29652
Sterimol/B4: 3.55568	Sterimol/L: 12.1089

Surface and Volume Properties
Accessible surface: 354.279	Positive charged surface: 213.684	Negative charged surface: 140.595	Volume: 149.875
Hydrophobic surface: 168.489	Hydrophilic surface: 185.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.