MMsINC Database Search


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MMsINC code: MMs02792380

Type: Neutral
Formula: C₁₆H₁₃NO₂S

SMILES:

S=C=Nc1cc(ccc1)-c1cc(ccc1)CCC(O)=O

InChI:

InChI=1/C16H13NO2S/c18-16(19)8-7-12-3-1-4-13(9-12)14-5-2-6-15(10-14)17-11-20/h1-6,9-10H,7-8H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9751 kcal/mol

Physical Properties
Molecular Weight: 283.351 g/mol	logS: -4.90764	SlogP: 4.10507	Reactive groups: 1

Topological Properties
Globularity: 0.0287466	Sterimol/B1: 2.55097	Sterimol/B2: 2.87536	Sterimol/B3: 3.07305
Sterimol/B4: 7.39047	Sterimol/L: 17.9615

Surface and Volume Properties
Accessible surface: 522.096	Positive charged surface: 239.513	Negative charged surface: 271.512	Volume: 266.875
Hydrophobic surface: 308.417	Hydrophilic surface: 213.679

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

MMs02792381
PUBCHEM-ZINC01259453