MMsINC Database Search


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MMsINC code: MMs02791429

Type: Neutral
Formula: C₁₆H₁₃NO₂S

SMILES:

S=C=Nc1ccccc1-c1ccc(cc1)CCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8034 kcal/mol

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

Topological Properties
Globularity: 0.0429814	Sterimol/B1: 2.49027	Sterimol/B2: 2.49457	Sterimol/B3: 3.73908
Sterimol/B4: 8.26005	Sterimol/L: 16.2969

Surface and Volume Properties
Accessible surface: 522.688	Positive charged surface: 260.906	Negative charged surface: 257.356	Volume: 269.875
Hydrophobic surface: 322.985	Hydrophilic surface: 199.703

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

MMs02791430
PUBCHEM-ZINC01256806