MMsINC Database Search


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MMsINC code: MMs00100173

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S

SMILES:

s1ccnc1NC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C12H12N2O2S/c1-16-10-4-2-9(3-5-10)8-11(15)14-12-13-6-7-17-12/h2-7H,8H2,1H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0716 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -2.93809	SlogP: 2.33287	Reactive groups: 0

Topological Properties
Globularity: 0.0690744	Sterimol/B1: 2.9405	Sterimol/B2: 3.36711	Sterimol/B3: 4.13775
Sterimol/B4: 5.32488	Sterimol/L: 16.1383

Surface and Volume Properties
Accessible surface: 471.322	Positive charged surface: 311.43	Negative charged surface: 159.892	Volume: 228.875
Hydrophobic surface: 391.592	Hydrophilic surface: 79.73

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.