MMsINC Database Search


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MMsINC code: MMs00382449

Type: Neutral
Formula: C₁₉H₁₄N₂O₂S

SMILES:

s1cccc1C(=O)Nc1ccc(cc1)C(=O)\C=C\c1cccnc1

InChI:

InChI=1/C19H14N2O2S/c22-17(10-5-14-3-1-11-20-13-14)15-6-8-16(9-7-15)21-19(23)18-4-2-12-24-18/h1-13H,(H,21,23)/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9685 kcal/mol

Physical Properties
Molecular Weight: 334.399 g/mol	logS: -4.48203	SlogP: 4.2915	Reactive groups: 1

Topological Properties
Globularity: 0.00549904	Sterimol/B1: 2.61705	Sterimol/B2: 2.93916	Sterimol/B3: 3.59794
Sterimol/B4: 6.17073	Sterimol/L: 20.4129

Surface and Volume Properties
Accessible surface: 588.381	Positive charged surface: 297.255	Negative charged surface: 291.126	Volume: 310
Hydrophobic surface: 497.637	Hydrophilic surface: 90.744

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.