MMsINC Database Search


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MMsINC code: MMs03784399

Type: Ionized
Formula: C₁₄H₁₂NO₃S₂-

SMILES:

s1cccc1CSCC(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H13NO3S2/c16-13(9-19-8-10-4-3-7-20-10)15-12-6-2-1-5-11(12)14(17)18/h1-7H,8-9H2,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3549 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -4.38327	SlogP: 2.2499	Reactive groups: 0

Topological Properties
Globularity: 0.0449898	Sterimol/B1: 2.90292	Sterimol/B2: 3.56725	Sterimol/B3: 4.41375
Sterimol/B4: 5.75927	Sterimol/L: 16.9512

Surface and Volume Properties
Accessible surface: 534.475	Positive charged surface: 242.627	Negative charged surface: 291.848	Volume: 270.625
Hydrophobic surface: 383.259	Hydrophilic surface: 151.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs03784398
PUBCHEM-ZINC06528639