MMsINC Database Search


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MMsINC code: MMs00130493

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1697 kcal/mol

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

Topological Properties
Globularity: 0.0662918	Sterimol/B1: 2.7111	Sterimol/B2: 3.58872	Sterimol/B3: 3.5995
Sterimol/B4: 4.85084	Sterimol/L: 13.2962

Surface and Volume Properties
Accessible surface: 428.703	Positive charged surface: 246.028	Negative charged surface: 182.675	Volume: 213.375
Hydrophobic surface: 303.998	Hydrophilic surface: 124.705

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

MMs00130494
ASINEX-ZINC00414440