MMsINC Database Search


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MMsINC code: MMs01121075

Type: Neutral
Formula: C₁₀H₁₉NO₂S

SMILES:

S1CC(NC1C(C)C)C(OC(C)C)=O

InChI:

InChI=1/C10H19NO2S/c1-6(2)9-11-8(5-14-9)10(12)13-7(3)4/h6-9,11H,5H2,1-4H3/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5044 kcal/mol

Physical Properties
Molecular Weight: 217.333 g/mol	logS: -2.17227	SlogP: 1.6251	Reactive groups: 0

Topological Properties
Globularity: 0.0804472	Sterimol/B1: 3.06787	Sterimol/B2: 3.33186	Sterimol/B3: 3.53696
Sterimol/B4: 4.04424	Sterimol/L: 14.3623

Surface and Volume Properties
Accessible surface: 452.251	Positive charged surface: 318.601	Negative charged surface: 133.651	Volume: 221.25
Hydrophobic surface: 294.513	Hydrophilic surface: 157.738

Pharmacophoric Properties
Hydrogen bond donors: 1	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.