MMsINC Database Search


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MMsINC code: MMs00041931

Type: Neutral
Formula: C₁₀H₁₇NO₃S

SMILES:

S(CC)C1CCN(C(=O)C)C1C(OC)=O

InChI:

InChI=1/C10H17NO3S/c1-4-15-8-5-6-11(7(2)12)9(8)10(13)14-3/h8-9H,4-6H2,1-3H3/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5402 kcal/mol

Physical Properties
Molecular Weight: 231.316 g/mol	logS: -1.74235	SlogP: 0.9019	Reactive groups: 0

Topological Properties
Globularity: 0.0854877	Sterimol/B1: 2.60112	Sterimol/B2: 3.70631	Sterimol/B3: 3.71384
Sterimol/B4: 6.76247	Sterimol/L: 13.5479

Surface and Volume Properties
Accessible surface: 458.611	Positive charged surface: 333.93	Negative charged surface: 124.681	Volume: 224.75
Hydrophobic surface: 352.263	Hydrophilic surface: 106.348

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.