MMsINC Database Search


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MMsINC code: MMs03666631

Type: Neutral
Formula: C₁₁H₁₅NO₂S

SMILES:

s1c(ccc1C)CN1CCCC1C(O)=O

InChI:

InChI=1/C11H15NO2S/c1-8-4-5-9(15-8)7-12-6-2-3-10(12)11(13)14/h4-5,10H,2-3,6-7H2,1H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5567 kcal/mol

Physical Properties
Molecular Weight: 225.312 g/mol	logS: -1.92461	SlogP: 2.37192	Reactive groups: 0

Topological Properties
Globularity: 0.0888023	Sterimol/B1: 2.52523	Sterimol/B2: 3.95043	Sterimol/B3: 4.4894
Sterimol/B4: 4.57809	Sterimol/L: 12.8179

Surface and Volume Properties
Accessible surface: 434.097	Positive charged surface: 270.091	Negative charged surface: 164.006	Volume: 214.375
Hydrophobic surface: 348.748	Hydrophilic surface: 85.349

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.