MMsINC Database Search


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MMsINC code: MMs03310322

Type: Neutral
Formula: C₁₄H₁₇N₅O₃S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(Nc2nc(N)ccn2)ccc1

InChI:

InChI=1/C14H17N5O3S/c15-13-4-5-16-14(18-13)17-11-2-1-3-12(10-11)23(20,21)19-6-8-22-9-7-19/h1-5,10H,6-9H2,(H3,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9253 kcal/mol

Physical Properties
Molecular Weight: 335.388 g/mol	logS: -2.74698	SlogP: 0.8233	Reactive groups: 0

Topological Properties
Globularity: 0.0828854	Sterimol/B1: 2.46221	Sterimol/B2: 4.06663	Sterimol/B3: 4.15764
Sterimol/B4: 7.49035	Sterimol/L: 16.2777

Surface and Volume Properties
Accessible surface: 552.391	Positive charged surface: 389.986	Negative charged surface: 162.404	Volume: 290.25
Hydrophobic surface: 358.182	Hydrophilic surface: 194.209

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: no related molecules available.