MMsINC Database Search


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MMsINC code: MMs02901905

Type: Ionized
Formula: C₁₆H₁₂NO₃S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc(Nc3ccccc3)cc2)cc1

InChI:

InChI=1/C16H13NO3S/c18-21(19,20)16-9-7-12-10-15(8-6-13(12)11-16)17-14-4-2-1-3-5-14/h1-11,17H,(H,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5816 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -5.00467	SlogP: 3.4875	Reactive groups: 0

Topological Properties
Globularity: 0.0305435	Sterimol/B1: 2.70926	Sterimol/B2: 2.79348	Sterimol/B3: 3.27715
Sterimol/B4: 6.03943	Sterimol/L: 16.08

Surface and Volume Properties
Accessible surface: 511.906	Positive charged surface: 217.294	Negative charged surface: 284.224	Volume: 266
Hydrophobic surface: 380.255	Hydrophilic surface: 131.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	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:

MMs02901904
PUBCHEM-ZINC02565810