MMsINC Database Search


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MMsINC code: MMs00358262

Type: Neutral
Formula: C₁₇H₁₄N₂O₃S

SMILES:

S(=O)(=O)(CC(=O)Nc1ccncc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H14N2O3S/c20-17(19-15-7-9-18-10-8-15)12-23(21,22)16-6-5-13-3-1-2-4-14(13)11-16/h1-11H,12H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6744 kcal/mol

Physical Properties
Molecular Weight: 326.376 g/mol	logS: -4.14174	SlogP: 2.6472	Reactive groups: 0

Topological Properties
Globularity: 0.0391836	Sterimol/B1: 2.4041	Sterimol/B2: 3.38832	Sterimol/B3: 4.57519
Sterimol/B4: 4.67028	Sterimol/L: 18.1139

Surface and Volume Properties
Accessible surface: 553.135	Positive charged surface: 315.72	Negative charged surface: 226.845	Volume: 291.125
Hydrophobic surface: 442.596	Hydrophilic surface: 110.539

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