MMsINC Database Search


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MMsINC code: MMs00288949

Type: Neutral
Formula: C₁₃H₁₃N₅O₃S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1)c1nc(N)cc(n1)N

InChI:

InChI=1/C13H13N5O3S/c14-10-4-11(15)18-13(17-10)22-5-12(19)16-7-1-2-8-9(3-7)21-6-20-8/h1-4H,5-6H2,(H,16,19)(H4,14,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7606 kcal/mol

Physical Properties
Molecular Weight: 319.345 g/mol	logS: -3.92669	SlogP: 1.1005	Reactive groups: 0

Topological Properties
Globularity: 0.0108925	Sterimol/B1: 2.12837	Sterimol/B2: 2.86765	Sterimol/B3: 3.21312
Sterimol/B4: 5.6091	Sterimol/L: 18.9101

Surface and Volume Properties
Accessible surface: 552	Positive charged surface: 364.859	Negative charged surface: 187.14	Volume: 269.375
Hydrophobic surface: 235.764	Hydrophilic surface: 316.236

Pharmacophoric Properties
Hydrogen bond donors: 3	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.