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MMsINC code: MMs02294119

Type: Ionized
Formula: C₁₆H₁₅N₆O₂S-

SMILES:

S(C)c1nc(nc2ncc(nc12)CN(C)c1ccc(cc1)C(=O)[O-])N

InChI:

InChI=1/C16H16N6O2S/c1-22(11-5-3-9(4-6-11)15(23)24)8-10-7-18-13-12(19-10)14(25-2)21-16(17)20-13/h3-7H,8H2,1-2H3,(H,23,24)(H2,17,18,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6732 kcal/mol

Physical Properties
Molecular Weight: 355.402 g/mol	logS: -4.55736	SlogP: 0.9902	Reactive groups: 0

Topological Properties
Globularity: 0.05181	Sterimol/B1: 2.4208	Sterimol/B2: 2.43818	Sterimol/B3: 4.59268
Sterimol/B4: 6.67639	Sterimol/L: 17.9956

Surface and Volume Properties
Accessible surface: 591.17	Positive charged surface: 356.745	Negative charged surface: 234.426	Volume: 317
Hydrophobic surface: 309.114	Hydrophilic surface: 282.056

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02294118
NCID-ZINC01655527