MMsINC Database Search


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MMsINC code: MMs00130491

Type: Neutral
Formula: C₁₁H₁₃NO₃S

SMILES:

s1cccc1C(=O)N1CC(CCC1)C(O)=O

InChI:

InChI=1/C11H13NO3S/c13-10(9-4-2-6-16-9)12-5-1-3-8(7-12)11(14)15/h2,4,6,8H,1,3,5,7H2,(H,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5866 kcal/mol

Physical Properties
Molecular Weight: 239.295 g/mol	logS: -1.53639	SlogP: 1.6849	Reactive groups: 0

Topological Properties
Globularity: 0.0786524	Sterimol/B1: 2.46163	Sterimol/B2: 3.595	Sterimol/B3: 3.90066
Sterimol/B4: 4.84896	Sterimol/L: 13.2159

Surface and Volume Properties
Accessible surface: 427.632	Positive charged surface: 246.884	Negative charged surface: 180.748	Volume: 212.875
Hydrophobic surface: 302.213	Hydrophilic surface: 125.419

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

MMs00130492
ASINEX-ZINC00414439