MMsINC Database Search


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MMsINC code: MMs02588990

Type: Ionized
Formula: C₁₂H₁₀NO₃S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1ccccc1OC

InChI:

InChI=1/C12H11NO3S/c1-7-10(12(14)15)17-11(13-7)8-5-3-4-6-9(8)16-2/h3-6H,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.293 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -3.68671	SlogP: 1.49062	Reactive groups: 0

Topological Properties
Globularity: 0.0746349	Sterimol/B1: 2.13979	Sterimol/B2: 3.90569	Sterimol/B3: 4.84958
Sterimol/B4: 6.01206	Sterimol/L: 12.9405

Surface and Volume Properties
Accessible surface: 446.844	Positive charged surface: 254.049	Negative charged surface: 192.795	Volume: 220.875
Hydrophobic surface: 348.774	Hydrophilic surface: 98.07

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02588989
OTAVA-ZINC05175348