MMsINC Database Search


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MMsINC code: MMs02609592

Type: Neutral
Formula: C₁₅H₁₄N₂O₂S

SMILES:

S(=O)(=O)(C)c1cc2ncn(c2cc1)Cc1ccccc1

InChI:

InChI=1/C15H14N2O2S/c1-20(18,19)13-7-8-15-14(9-13)16-11-17(15)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0998 kcal/mol

Physical Properties
Molecular Weight: 286.355 g/mol	logS: -3.60718	SlogP: 2.7545	Reactive groups: 0

Topological Properties
Globularity: 0.0825263	Sterimol/B1: 3.38365	Sterimol/B2: 4.32518	Sterimol/B3: 4.39089
Sterimol/B4: 5.02499	Sterimol/L: 15.0861

Surface and Volume Properties
Accessible surface: 492.527	Positive charged surface: 266.951	Negative charged surface: 225.576	Volume: 262.25
Hydrophobic surface: 386.971	Hydrophilic surface: 105.556

Pharmacophoric Properties
Hydrogen bond donors: 0	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.