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MMsINC code: MMs02294118

Type: Neutral
Formula: C₁₆H₁₆N₆O₂S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.827 kcal/mol

Physical Properties
Molecular Weight: 356.41 g/mol	logS: -4.29691	SlogP: 2.3249	Reactive groups: 0

Topological Properties
Globularity: 0.0772759	Sterimol/B1: 2.35574	Sterimol/B2: 3.71148	Sterimol/B3: 4.01123
Sterimol/B4: 7.99841	Sterimol/L: 16.5513

Surface and Volume Properties
Accessible surface: 591.683	Positive charged surface: 386.649	Negative charged surface: 205.034	Volume: 316.875
Hydrophobic surface: 302.52	Hydrophilic surface: 289.163

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02294119
NCID-ZINC01655527