MMsINC Database Search


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MMsINC code: MMs00405370

Type: Ionized
Formula: C₁₃H₁₂NO₂S-

SMILES:

s1c(ccc1C)CNc1ccccc1C(=O)[O-]

InChI:

InChI=1/C13H13NO2S/c1-9-6-7-10(17-9)8-14-12-5-3-2-4-11(12)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)=36.6184 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -3.29915	SlogP: 2.29852	Reactive groups: 0

Topological Properties
Globularity: 0.0140072	Sterimol/B1: 2.53138	Sterimol/B2: 2.8435	Sterimol/B3: 3.7525
Sterimol/B4: 5.50447	Sterimol/L: 15.1614

Surface and Volume Properties
Accessible surface: 464.291	Positive charged surface: 229.634	Negative charged surface: 234.657	Volume: 231.125
Hydrophobic surface: 383.632	Hydrophilic surface: 80.659

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:

MMs00405369
ASINEX-ZINC04935125