MMsINC Database Search


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MMsINC code: MMs00140182

Type: Ionized
Formula: C₁₃H₁₂NO₂S-

SMILES:

s1ccc(C)c1CNc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C13H13NO2S/c1-9-5-6-17-12(9)8-14-11-4-2-3-10(7-11)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0054 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -3.14623	SlogP: 2.29852	Reactive groups: 0

Topological Properties
Globularity: 0.0842787	Sterimol/B1: 2.22477	Sterimol/B2: 3.57258	Sterimol/B3: 5.14952
Sterimol/B4: 5.30428	Sterimol/L: 14.691

Surface and Volume Properties
Accessible surface: 465.923	Positive charged surface: 215.08	Negative charged surface: 250.844	Volume: 232.75
Hydrophobic surface: 360.024	Hydrophilic surface: 105.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00140181
ASINEX-ZINC00575176