MMsINC Database Search


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MMsINC code: MMs00268105

Type: Ionized
Formula: C₁₃H₁₀NO₃S-

SMILES:

S(Cc1cc2cc(oc2cc1)C(=O)[O-])CCC#N

InChI:

InChI=1/C13H11NO3S/c14-4-1-5-18-8-9-2-3-11-10(6-9)7-12(17-11)13(15)16/h2-3,6-7H,1,5,8H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.706 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -4.43771	SlogP: 2.20958	Reactive groups: 0

Topological Properties
Globularity: 0.0317233	Sterimol/B1: 2.75089	Sterimol/B2: 2.7633	Sterimol/B3: 3.36491
Sterimol/B4: 5.46661	Sterimol/L: 17.9865

Surface and Volume Properties
Accessible surface: 496.484	Positive charged surface: 249.808	Negative charged surface: 240.5	Volume: 235.875
Hydrophobic surface: 270.975	Hydrophilic surface: 225.509

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00268104
ASINEX-ZINC02296207