MMsINC Database Search


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MMsINC code: MMs02105364

Type: Neutral
Formula: C₁₃H₁₁NO₃S

SMILES:

s1ccc(NC(=O)c2ccc(cc2)C)c1C(O)=O

InChI:

InChI=1/C13H11NO3S/c1-8-2-4-9(5-3-8)12(15)14-10-6-7-18-11(10)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2926 kcal/mol

Physical Properties
Molecular Weight: 261.301 g/mol	logS: -3.60486	SlogP: 3.00702	Reactive groups: 0

Topological Properties
Globularity: 0.00489882	Sterimol/B1: 2.21526	Sterimol/B2: 2.51923	Sterimol/B3: 4.37148
Sterimol/B4: 4.89836	Sterimol/L: 14.6738

Surface and Volume Properties
Accessible surface: 468.066	Positive charged surface: 227.653	Negative charged surface: 240.413	Volume: 231.375
Hydrophobic surface: 348.457	Hydrophilic surface: 119.609

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02105365
KEYORGANICS-ZINC01399283