MMsINC Database Search


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MMsINC code: MMs02617436

Type: Neutral
Formula: C₉H₁₁NO₂S

SMILES:

s1cc(cc1)C1CNCC1C(O)=O

InChI:

InChI=1/C9H11NO2S/c11-9(12)8-4-10-3-7(8)6-1-2-13-5-6/h1-2,5,7-8,10H,3-4H2,(H,11,12)/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8635 kcal/mol

Physical Properties
Molecular Weight: 197.258 g/mol	logS: -0.61632	SlogP: 1.1357	Reactive groups: 0

Topological Properties
Globularity: 0.204804	Sterimol/B1: 2.51207	Sterimol/B2: 4.17534	Sterimol/B3: 4.3001
Sterimol/B4: 4.36834	Sterimol/L: 10.6155

Surface and Volume Properties
Accessible surface: 378.273	Positive charged surface: 220.134	Negative charged surface: 158.139	Volume: 178
Hydrophobic surface: 258.042	Hydrophilic surface: 120.231

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