MMsINC Database Search


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MMsINC code: MMs00727140

Type: Neutral
Formula: C₁₇H₁₆N₆O₄S

SMILES:

s1c2cc(OC)ccc2nc1NC(=O)Cn1c2N(C)C(=O)N(C)C(=O)c2nc1

InChI:

InChI=1/C17H16N6O4S/c1-21-14-13(15(25)22(2)17(21)26)18-8-23(14)7-12(24)20-16-19-10-5-4-9(27-3)6-11(10)28-16/h4-6,8H,7H2,1-3H3,(H,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3312 kcal/mol

Physical Properties
Molecular Weight: 400.419 g/mol	logS: -4.02199	SlogP: 2.0483	Reactive groups: 0

Topological Properties
Globularity: 0.071669	Sterimol/B1: 2.16102	Sterimol/B2: 4.453	Sterimol/B3: 5.5914
Sterimol/B4: 6.31952	Sterimol/L: 18.5329

Surface and Volume Properties
Accessible surface: 629.175	Positive charged surface: 428.435	Negative charged surface: 200.74	Volume: 338.875
Hydrophobic surface: 459.266	Hydrophilic surface: 169.909

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.