MMsINC Database Search


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MMsINC code: MMs02305849

Type: Ionized
Formula: C₁₆H₁₂NO₃S-

SMILES:

S(=O)(=O)([O-])c1cc(Nc2cc3c(cc2)cccc3)ccc1

InChI:

InChI=1/C16H13NO3S/c18-21(19,20)16-7-3-6-14(11-16)17-15-9-8-12-4-1-2-5-13(12)10-15/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)=68.0382 kcal/mol

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

Topological Properties
Globularity: 0.0405853	Sterimol/B1: 2.98996	Sterimol/B2: 3.81663	Sterimol/B3: 4.05128
Sterimol/B4: 5.21397	Sterimol/L: 15.3652

Surface and Volume Properties
Accessible surface: 512.024	Positive charged surface: 217.187	Negative charged surface: 284.07	Volume: 267.25
Hydrophobic surface: 382.951	Hydrophilic surface: 129.073

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:

MMs02305848
NCID-ZINC01669781