MMsINC Database Search


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MMsINC code: MMs03853736

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6859 kcal/mol

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

Topological Properties
Globularity: 0.0763722	Sterimol/B1: 2.92788	Sterimol/B2: 3.20482	Sterimol/B3: 3.29725
Sterimol/B4: 3.55541	Sterimol/L: 12.1084

Surface and Volume Properties
Accessible surface: 352.433	Positive charged surface: 212.016	Negative charged surface: 140.417	Volume: 149.875
Hydrophobic surface: 167.593	Hydrophilic surface: 184.84

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.