MMsINC Database Search


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MMsINC code: MMs02281688

Type: Neutral
Formula: C₁₂H₁₆N₆O₃S

SMILES:

S(OCC1CC(n2c3ncnc(NC)c3nc2)C=C1)(=O)(=O)N

InChI:

InChI=1/C12H16N6O3S/c1-14-11-10-12(16-6-15-11)18(7-17-10)9-3-2-8(4-9)5-21-22(13,19)20/h2-3,6-9H,4-5H2,1H3,(H2,13,19,20)(H,14,15,16)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9419 kcal/mol

Physical Properties
Molecular Weight: 324.365 g/mol	logS: -2.53823	SlogP: 0.3008	Reactive groups: 0

Topological Properties
Globularity: 0.0527486	Sterimol/B1: 2.43499	Sterimol/B2: 2.98484	Sterimol/B3: 3.81507
Sterimol/B4: 5.57623	Sterimol/L: 17.0255

Surface and Volume Properties
Accessible surface: 544.556	Positive charged surface: 386.172	Negative charged surface: 158.385	Volume: 273.375
Hydrophobic surface: 266.471	Hydrophilic surface: 278.085

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.