MMsINC Database Search


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MMsINC code: MMs02617433

Type: Neutral
Formula: C₉H₁₁NO₂S

SMILES:

s1cccc1C1CNCC1C(O)=O

InChI:

InChI=1/C9H11NO2S/c11-9(12)7-5-10-4-6(7)8-2-1-3-13-8/h1-3,6-7,10H,4-5H2,(H,11,12)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3755 kcal/mol

Physical Properties
Molecular Weight: 197.258 g/mol	logS: -0.76924	SlogP: 1.1357	Reactive groups: 0

Topological Properties
Globularity: 0.173891	Sterimol/B1: 3.10265	Sterimol/B2: 3.76289	Sterimol/B3: 4.23169
Sterimol/B4: 4.27706	Sterimol/L: 10.5855

Surface and Volume Properties
Accessible surface: 376.584	Positive charged surface: 230.565	Negative charged surface: 146.019	Volume: 178.5
Hydrophobic surface: 257.122	Hydrophilic surface: 119.462

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.