MMsINC Database Search


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MMsINC code: MMs02334255

Type: Neutral
Formula: C₁₆H₁₁NO₂S

SMILES:

S1(=O)(=O)c2c(Nc3c1cccc3)cc1c(c2)cccc1

InChI:

InChI=1/C16H11NO2S/c18-20(19)15-8-4-3-7-13(15)17-14-9-11-5-1-2-6-12(11)10-16(14)20/h1-10,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8924 kcal/mol

Physical Properties
Molecular Weight: 281.335 g/mol	logS: -5.20213	SlogP: 3.7296	Reactive groups: 0

Topological Properties
Globularity: 0.0175419	Sterimol/B1: 2.2658	Sterimol/B2: 3.21237	Sterimol/B3: 3.80903
Sterimol/B4: 5.40492	Sterimol/L: 14.7706

Surface and Volume Properties
Accessible surface: 469.024	Positive charged surface: 214.277	Negative charged surface: 243.675	Volume: 248.875
Hydrophobic surface: 388.701	Hydrophilic surface: 80.323

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.