MMsINC Database Search


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MMsINC code: MMs02676822

Type: Neutral
Formula: C₁₇H₁₆N₄O₂S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)-c1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H16N4O2S/c1-12-6-8-14(9-7-12)24(22,23)21-17-19-13(2)11-16(20-17)15-5-3-4-10-18-15/h3-11H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1997 kcal/mol

Physical Properties
Molecular Weight: 340.407 g/mol	logS: -4.44447	SlogP: 2.95624	Reactive groups: 0

Topological Properties
Globularity: 0.195132	Sterimol/B1: 2.19582	Sterimol/B2: 3.8628	Sterimol/B3: 6.28084
Sterimol/B4: 7.88112	Sterimol/L: 15.8274

Surface and Volume Properties
Accessible surface: 576.035	Positive charged surface: 329.861	Negative charged surface: 246.174	Volume: 309.75
Hydrophobic surface: 453.89	Hydrophilic surface: 122.145

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.