MMsINC Database Search


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MMsINC code: MMs02612845

Type: Neutral
Formula: C₁₇H₁₄N₂O₃S

SMILES:

S(=O)(=O)(C)c1cnc(nc1-c1ccccc1)-c1ccc(O)cc1

InChI:

InChI=1/C17H14N2O3S/c1-23(21,22)15-11-18-17(13-7-9-14(20)10-8-13)19-16(15)12-5-3-2-4-6-12/h2-11,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.312 kcal/mol

Physical Properties
Molecular Weight: 326.376 g/mol	logS: -5.14732	SlogP: 2.9197	Reactive groups: 0

Topological Properties
Globularity: 0.0680347	Sterimol/B1: 2.32113	Sterimol/B2: 3.73821	Sterimol/B3: 4.87327
Sterimol/B4: 6.45052	Sterimol/L: 14.8128

Surface and Volume Properties
Accessible surface: 534.718	Positive charged surface: 302.288	Negative charged surface: 225.059	Volume: 291.25
Hydrophobic surface: 410.854	Hydrophilic surface: 123.864

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.