MMsINC Database Search


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MMsINC code: MMs01062907

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C16H15N3O2S/c1-13-3-5-14(6-4-13)18-22(20,21)16-9-7-15(8-10-16)19-12-2-11-17-19/h2-12,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0543 kcal/mol

Physical Properties
Molecular Weight: 313.381 g/mol	logS: -3.67455	SlogP: 2.98152	Reactive groups: 0

Topological Properties
Globularity: 0.12003	Sterimol/B1: 2.09959	Sterimol/B2: 3.76399	Sterimol/B3: 3.96407
Sterimol/B4: 8.88616	Sterimol/L: 14.8405

Surface and Volume Properties
Accessible surface: 537.465	Positive charged surface: 291.39	Negative charged surface: 246.075	Volume: 286.375
Hydrophobic surface: 423.504	Hydrophilic surface: 113.961

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.