MMsINC Database Search


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MMsINC code: MMs00484686

Type: Neutral
Formula: C₆H₁₁NO₃S

SMILES:

SCC(NC(=O)C)C(OC)=O

InChI:

InChI=1/C6H11NO3S/c1-4(8)7-5(3-11)6(9)10-2/h5,11H,3H2,1-2H3,(H,7,8)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0316 kcal/mol

Physical Properties
Molecular Weight: 177.224 g/mol	logS: -1.1671	SlogP: -0.4061	Reactive groups: 1

Topological Properties
Globularity: 0.0746355	Sterimol/B1: 2.44337	Sterimol/B2: 2.71429	Sterimol/B3: 3.22491
Sterimol/B4: 6.18891	Sterimol/L: 11.9428

Surface and Volume Properties
Accessible surface: 371.342	Positive charged surface: 260.606	Negative charged surface: 110.736	Volume: 159.75
Hydrophobic surface: 257.855	Hydrophilic surface: 113.487

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.