MMsINC Database Search


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MMsINC code: MMs02698596

Type: Neutral
Formula: C₁₄H₁₁NO₃S

SMILES:

S(C)c1ncccc1C(Oc1ccc(cc1)C=O)=O

InChI:

InChI=1/C14H11NO3S/c1-19-13-12(3-2-8-15-13)14(17)18-11-6-4-10(9-16)5-7-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9438 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -3.57957	SlogP: 2.8352	Reactive groups: 1

Topological Properties
Globularity: 0.0601819	Sterimol/B1: 2.56643	Sterimol/B2: 3.13943	Sterimol/B3: 3.9757
Sterimol/B4: 7.56898	Sterimol/L: 15.2154

Surface and Volume Properties
Accessible surface: 494.911	Positive charged surface: 297.146	Negative charged surface: 197.765	Volume: 249.25
Hydrophobic surface: 371.707	Hydrophilic surface: 123.204

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.