MMsINC Database Search


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MMsINC code: MMs01964179

Type: Neutral
Formula: C₁₇H₂₁N₅O₃S

SMILES:

S(=O)(=O)(NCCc1nc2n(N=C(C)C(=N2)C)c1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C17H21N5O3S/c1-11-9-15(5-6-16(11)25-4)26(23,24)18-8-7-14-10-22-17(20-14)19-12(2)13(3)21-22/h5-6,9-10,18H,7-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7655 kcal/mol

Physical Properties
Molecular Weight: 375.453 g/mol	logS: -3.67321	SlogP: 2.05109	Reactive groups: 0

Topological Properties
Globularity: 0.0496627	Sterimol/B1: 2.23917	Sterimol/B2: 5.72302	Sterimol/B3: 5.77905
Sterimol/B4: 5.85423	Sterimol/L: 17.9837

Surface and Volume Properties
Accessible surface: 654.505	Positive charged surface: 421.469	Negative charged surface: 233.036	Volume: 339.375
Hydrophobic surface: 470.516	Hydrophilic surface: 183.989

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.