MMsINC Database Search


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MMsINC code: MMs00501107

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1c2ncccc2ccc1)c1ccc(cc1)C

InChI:

InChI=1/C16H14N2O2S/c1-12-7-9-14(10-8-12)21(19,20)18-15-6-2-4-13-5-3-11-17-16(13)15/h2-11,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0604 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.10918	SlogP: 3.34402	Reactive groups: 0

Topological Properties
Globularity: 0.292218	Sterimol/B1: 2.37808	Sterimol/B2: 3.8915	Sterimol/B3: 5.06
Sterimol/B4: 7.20523	Sterimol/L: 12.8296

Surface and Volume Properties
Accessible surface: 501.659	Positive charged surface: 281.335	Negative charged surface: 215.615	Volume: 273.25
Hydrophobic surface: 411.199	Hydrophilic surface: 90.46

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.