MMsINC Database Search


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MMsINC code: MMs01158449

Type: Neutral
Formula: C₁₁H₂₁NO₂S

SMILES:

S1CC(NC1C(C)C)C(OCCCC)=O

InChI:

InChI=1/C11H21NO2S/c1-4-5-6-14-11(13)9-7-15-10(12-9)8(2)3/h8-10,12H,4-7H2,1-3H3/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3166 kcal/mol

Physical Properties
Molecular Weight: 231.36 g/mol	logS: -2.56205	SlogP: 2.0168	Reactive groups: 0

Topological Properties
Globularity: 0.0307316	Sterimol/B1: 2.99427	Sterimol/B2: 3.05901	Sterimol/B3: 3.90072
Sterimol/B4: 4.0052	Sterimol/L: 16.8887

Surface and Volume Properties
Accessible surface: 492.733	Positive charged surface: 357.175	Negative charged surface: 135.558	Volume: 238.75
Hydrophobic surface: 348.751	Hydrophilic surface: 143.982

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.