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MMsINC code: MMs02099826

Type: Neutral
Formula: C₁₅H₁₁NO₃S

SMILES:

s1c2ncccc2c(OCc2ccccc2)c1C(O)=O

InChI:

InChI=1/C15H11NO3S/c17-15(18)13-12(11-7-4-8-16-14(11)20-13)19-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8549 kcal/mol

Physical Properties
Molecular Weight: 285.323 g/mol	logS: -4.33227	SlogP: 3.8399	Reactive groups: 0

Topological Properties
Globularity: 0.0195669	Sterimol/B1: 2.097	Sterimol/B2: 3.14097	Sterimol/B3: 3.85679
Sterimol/B4: 7.4129	Sterimol/L: 14.3543

Surface and Volume Properties
Accessible surface: 486.76	Positive charged surface: 257.082	Negative charged surface: 225.714	Volume: 256.375
Hydrophobic surface: 369.595	Hydrophilic surface: 117.165

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02099827
KEYORGANICS-ZINC01391290