MMsINC Database Search


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MMsINC code: MMs00483000

Type: Neutral
Formula: C₈H₁₅NO₃S

SMILES:

S(CCC(NC(=O)C)C(OC)=O)C

InChI:

InChI=1/C8H15NO3S/c1-6(10)9-7(4-5-13-3)8(11)12-2/h7H,4-5H2,1-3H3,(H,9,10)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9015 kcal/mol

Physical Properties
Molecular Weight: 205.278 g/mol	logS: -1.37229	SlogP: 0.4172	Reactive groups: 0

Topological Properties
Globularity: 0.0863222	Sterimol/B1: 2.02134	Sterimol/B2: 3.0356	Sterimol/B3: 3.26611
Sterimol/B4: 7.80081	Sterimol/L: 12.9444

Surface and Volume Properties
Accessible surface: 432.094	Positive charged surface: 299.541	Negative charged surface: 132.554	Volume: 196.75
Hydrophobic surface: 324.327	Hydrophilic surface: 107.767

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.