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MMsINC code: MMs02412371

Type: Neutral
Formula: C₁₇H₁₆N₄O₃S

SMILES:

S(=O)(=O)(N)c1cc(N=Nc2c3c(ccc2O)cccc3N)ccc1C

InChI:

InChI=1/C17H16N4O3S/c1-10-5-7-12(9-15(10)25(19,23)24)20-21-17-14(22)8-6-11-3-2-4-13(18)16(11)17/h2-9,22H,18H2,1H3,(H2,19,23,24)/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4364 kcal/mol

Physical Properties
Molecular Weight: 356.406 g/mol	logS: -4.90157	SlogP: 3.49882	Reactive groups: 0

Topological Properties
Globularity: 0.0160041	Sterimol/B1: 2.89555	Sterimol/B2: 3.09942	Sterimol/B3: 3.48681
Sterimol/B4: 6.94171	Sterimol/L: 16.582

Surface and Volume Properties
Accessible surface: 567.991	Positive charged surface: 305.773	Negative charged surface: 250.502	Volume: 311
Hydrophobic surface: 377.21	Hydrophilic surface: 190.781

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02412372
NCID-ZINC04886968