MMsINC Database Search


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MMsINC code: MMs03002199

Type: Neutral
Formula: C₁₆H₁₁NO₃S

SMILES:

S1(=O)(=O)N(CC#Cc2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C16H11NO3S/c18-16-14-10-4-5-11-15(14)21(19,20)17(16)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1502 kcal/mol

Physical Properties
Molecular Weight: 297.334 g/mol	logS: -4.52261	SlogP: 1.88281	Reactive groups: 0

Topological Properties
Globularity: 0.0775417	Sterimol/B1: 3.14574	Sterimol/B2: 3.80712	Sterimol/B3: 4.13001
Sterimol/B4: 6.04018	Sterimol/L: 15.6651

Surface and Volume Properties
Accessible surface: 527.205	Positive charged surface: 245.44	Negative charged surface: 281.765	Volume: 266
Hydrophobic surface: 405.498	Hydrophilic surface: 121.707

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.