MMsINC Database Search


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MMsINC code: MMs03426215

Type: Neutral
Formula: C₁₅H₁₆N₆O₃S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1OC)c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C15H16N6O3S/c1-23-8-3-4-10(24-2)9(5-8)19-11(22)6-25-15-20-12-13(16)17-7-18-14(12)21-15/h3-5,7H,6H2,1-2H3,(H,19,22)(H3,16,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8416 kcal/mol

Physical Properties
Molecular Weight: 360.398 g/mol	logS: -5.22441	SlogP: 1.6831	Reactive groups: 0

Topological Properties
Globularity: 0.0127874	Sterimol/B1: 2.37036	Sterimol/B2: 2.53521	Sterimol/B3: 3.2585
Sterimol/B4: 8.73043	Sterimol/L: 18.8856

Surface and Volume Properties
Accessible surface: 615.667	Positive charged surface: 465.138	Negative charged surface: 150.529	Volume: 312.375
Hydrophobic surface: 334.15	Hydrophilic surface: 281.517

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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.