MMsINC Database Search


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MMsINC code: MMs02132428

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

S(=O)(=O)(NCc1c(noc1C)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H16N2O3S/c1-13-16(17(19-22-13)14-8-4-2-5-9-14)12-18-23(20,21)15-10-6-3-7-11-15/h2-11,18H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3969 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -4.34568	SlogP: 3.39492	Reactive groups: 0

Topological Properties
Globularity: 0.108246	Sterimol/B1: 2.40986	Sterimol/B2: 4.09004	Sterimol/B3: 4.57575
Sterimol/B4: 8.23413	Sterimol/L: 15.1251

Surface and Volume Properties
Accessible surface: 542.947	Positive charged surface: 265.462	Negative charged surface: 277.485	Volume: 299.25
Hydrophobic surface: 446.245	Hydrophilic surface: 96.702

Pharmacophoric Properties
Hydrogen bond donors: 1	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.