MMsINC Database Search


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MMsINC code: MMs00505114

Type: Neutral
Formula: C₁₇H₁₆N₄OS

SMILES:

S(CC(=O)Nc1c2c(ncc1)cccc2)c1nc(cc(n1)C)C

InChI:

InChI=1/C17H16N4OS/c1-11-9-12(2)20-17(19-11)23-10-16(22)21-15-7-8-18-14-6-4-3-5-13(14)15/h3-9H,10H2,1-2H3,(H,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9025 kcal/mol

Physical Properties
Molecular Weight: 324.408 g/mol	logS: -5.12263	SlogP: 3.37244	Reactive groups: 0

Topological Properties
Globularity: 0.0142637	Sterimol/B1: 2.05363	Sterimol/B2: 2.57129	Sterimol/B3: 3.76587
Sterimol/B4: 7.77593	Sterimol/L: 18.3351

Surface and Volume Properties
Accessible surface: 586.211	Positive charged surface: 359.187	Negative charged surface: 221.304	Volume: 305
Hydrophobic surface: 469.947	Hydrophilic surface: 116.264

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.