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MMsINC code: MMs01332772

Type: Neutral
Formula: C₂₁H₁₇N₅O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)c2cn(nc2-c2cccnc2)-c2ccccc2)cc1

InChI:

InChI=1/C21H17N5O3S/c22-30(28,29)18-10-8-16(9-11-18)24-21(27)19-14-26(17-6-2-1-3-7-17)25-20(19)15-5-4-12-23-13-15/h1-14H,(H,24,27)(H2,22,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4536 kcal/mol

Physical Properties
Molecular Weight: 419.465 g/mol	logS: -4.87243	SlogP: 2.834	Reactive groups: 0

Topological Properties
Globularity: 0.0262424	Sterimol/B1: 2.9216	Sterimol/B2: 3.07988	Sterimol/B3: 3.29516
Sterimol/B4: 10.9945	Sterimol/L: 18.7532

Surface and Volume Properties
Accessible surface: 672.997	Positive charged surface: 360.617	Negative charged surface: 312.38	Volume: 370.75
Hydrophobic surface: 473.086	Hydrophilic surface: 199.911

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01332773
ENAMINE-ZINC03254676