MMsINC Database Search


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MMsINC code: MMs02678947

Type: Neutral
Formula: C₁₄H₁₄N₆O₂S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1)c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C14H14N6O2S/c1-22-9-4-2-3-8(5-9)18-10(21)6-23-14-19-11-12(15)16-7-17-13(11)20-14/h2-5,7H,6H2,1H3,(H,18,21)(H3,15,16,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3998 kcal/mol

Physical Properties
Molecular Weight: 330.372 g/mol	logS: -5.17403	SlogP: 1.6745	Reactive groups: 0

Topological Properties
Globularity: 0.0115666	Sterimol/B1: 2.14455	Sterimol/B2: 3.33446	Sterimol/B3: 3.47952
Sterimol/B4: 5.24533	Sterimol/L: 19.916

Surface and Volume Properties
Accessible surface: 573.334	Positive charged surface: 405.089	Negative charged surface: 168.245	Volume: 287.875
Hydrophobic surface: 294.276	Hydrophilic surface: 279.058

Pharmacophoric Properties
Hydrogen bond donors: 5	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.