MMsINC Database Search


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MMsINC code: MMs00504058

Type: Neutral
Formula: C₁₇H₁₅NO₂S

SMILES:

S(CC(O)=O)c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C17H15NO2S/c19-17(20)12-21-16-11-18(10-13-6-2-1-3-7-13)15-9-5-4-8-14(15)16/h1-9,11H,10,12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.627 kcal/mol

Physical Properties
Molecular Weight: 297.378 g/mol	logS: -4.35393	SlogP: 4.1327	Reactive groups: 0

Topological Properties
Globularity: 0.0956632	Sterimol/B1: 2.21608	Sterimol/B2: 3.06462	Sterimol/B3: 5.00357
Sterimol/B4: 9.09236	Sterimol/L: 14.6354

Surface and Volume Properties
Accessible surface: 533.027	Positive charged surface: 284.967	Negative charged surface: 242.771	Volume: 285.375
Hydrophobic surface: 384.331	Hydrophilic surface: 148.696

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

MMs00504059
CHEMBLOCK-ZINC00303214