MMsINC Database Search


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MMsINC code: MMs00579015

Type: Neutral
Formula: C₁₇H₁₆N₆O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)C)c1nnc(n1C)-c1nccnc1

InChI:

InChI=1/C17H16N6O2S/c1-11(24)12-3-5-13(6-4-12)20-15(25)10-26-17-22-21-16(23(17)2)14-9-18-7-8-19-14/h3-9H,10H2,1-2H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.461 kcal/mol

Physical Properties
Molecular Weight: 368.421 g/mol	logS: -3.94741	SlogP: 2.5647	Reactive groups: 0

Topological Properties
Globularity: 0.00851103	Sterimol/B1: 2.65099	Sterimol/B2: 3.12712	Sterimol/B3: 3.99708
Sterimol/B4: 4.00331	Sterimol/L: 22.8123

Surface and Volume Properties
Accessible surface: 632.077	Positive charged surface: 422.008	Negative charged surface: 210.068	Volume: 331.5
Hydrophobic surface: 448.243	Hydrophilic surface: 183.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.