MMsINC Database Search


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MMsINC code: MMs00094719

Type: Neutral
Formula: C₁₁H₁₃NO₃S

SMILES:

s1cccc1C(=O)N1CCC(CC1)C(O)=O

InChI:

InChI=1/C11H13NO3S/c13-10(9-2-1-7-16-9)12-5-3-8(4-6-12)11(14)15/h1-2,7-8H,3-6H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6397 kcal/mol

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

Topological Properties
Globularity: 0.090831	Sterimol/B1: 2.48201	Sterimol/B2: 3.28655	Sterimol/B3: 3.93488
Sterimol/B4: 4.70767	Sterimol/L: 13.0472

Surface and Volume Properties
Accessible surface: 428.726	Positive charged surface: 248.865	Negative charged surface: 179.862	Volume: 214.5
Hydrophobic surface: 302.317	Hydrophilic surface: 126.409

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00094720
ASINEX-ZINC00228079