MMsINC Database Search


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MMsINC code: MMs02617183

Type: Neutral
Formula: C₁₀H₁₃NO₂S

SMILES:

s1cccc1CC1(NCCC1)C(O)=O

InChI:

InChI=1/C10H13NO2S/c12-9(13)10(4-2-5-11-10)7-8-3-1-6-14-8/h1,3,6,11H,2,4-5,7H2,(H,12,13)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1442 kcal/mol

Physical Properties
Molecular Weight: 211.285 g/mol	logS: -1.54174	SlogP: 1.49737	Reactive groups: 0

Topological Properties
Globularity: 0.176603	Sterimol/B1: 3.36251	Sterimol/B2: 3.39957	Sterimol/B3: 4.10378
Sterimol/B4: 4.51037	Sterimol/L: 11.4295

Surface and Volume Properties
Accessible surface: 389.498	Positive charged surface: 246.398	Negative charged surface: 143.1	Volume: 196.75
Hydrophobic surface: 306.599	Hydrophilic surface: 82.899

Pharmacophoric Properties
Hydrogen bond donors: 3	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.