MMsINC Database Search


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MMsINC code: MMs01770580

Type: Neutral
Formula: C₁₇H₁₇N₅O₃S

SMILES:

Sc1nnc(n1\N=C\c1cc(OC)c(OC)c(OC)c1)-c1cccnc1

InChI:

InChI=1/C17H17N5O3S/c1-23-13-7-11(8-14(24-2)15(13)25-3)9-19-22-16(20-21-17(22)26)12-5-4-6-18-10-12/h4-10H,1-3H3,(H,21,26)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.399 kcal/mol

Physical Properties
Molecular Weight: 371.421 g/mol	logS: -5.08291	SlogP: 2.5368	Reactive groups: 0

Topological Properties
Globularity: 0.238297	Sterimol/B1: 2.11168	Sterimol/B2: 4.22589	Sterimol/B3: 7.88675
Sterimol/B4: 9.23788	Sterimol/L: 15.7871

Surface and Volume Properties
Accessible surface: 636.636	Positive charged surface: 443.861	Negative charged surface: 192.774	Volume: 337.125
Hydrophobic surface: 486.756	Hydrophilic surface: 149.88

Pharmacophoric Properties
Hydrogen bond donors: 0	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.