MMsINC Database Search


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MMsINC code: MMs03648350

Type: Neutral
Formula: C₈H₁₅NO₄S

SMILES:

S1(=O)(=O)CC(NC(C(OC)=O)C)CC1

InChI:

InChI=1/C8H15NO4S/c1-6(8(10)13-2)9-7-3-4-14(11,12)5-7/h6-7,9H,3-5H2,1-2H3/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9066 kcal/mol

Physical Properties
Molecular Weight: 221.277 g/mol	logS: -0.55464	SlogP: -0.6754	Reactive groups: 0

Topological Properties
Globularity: 0.0718428	Sterimol/B1: 1.969	Sterimol/B2: 2.9026	Sterimol/B3: 3.16917
Sterimol/B4: 5.60188	Sterimol/L: 13.2355

Surface and Volume Properties
Accessible surface: 414.209	Positive charged surface: 271.11	Negative charged surface: 143.099	Volume: 194.75
Hydrophobic surface: 268.825	Hydrophilic surface: 145.384

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.