MMsINC Database Search


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MMsINC code: MMs01355550

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(=O)(=O)(c1ccc(cc1)C)c1ccc(-n2nc(cc2N)C)cc1

InChI:

InChI=1/C17H17N3O2S/c1-12-3-7-15(8-4-12)23(21,22)16-9-5-14(6-10-16)20-17(18)11-13(2)19-20/h3-11H,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.02 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.32279	SlogP: 2.90414	Reactive groups: 0

Topological Properties
Globularity: 0.0922632	Sterimol/B1: 2.56402	Sterimol/B2: 2.7462	Sterimol/B3: 5.76911
Sterimol/B4: 6.86787	Sterimol/L: 17.0345

Surface and Volume Properties
Accessible surface: 572.627	Positive charged surface: 294.643	Negative charged surface: 277.984	Volume: 304.875
Hydrophobic surface: 455.469	Hydrophilic surface: 117.158

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.