MMsINC Database Search


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MMsINC code: MMs01350143

Type: Neutral
Formula: C₁₇H₁₃N₃O₂S

SMILES:

Sc1nc(cn1\N=C\c1cc2OCOc2cc1)-c1ccccc1

InChI:

InChI=1/C17H13N3O2S/c23-17-19-14(13-4-2-1-3-5-13)10-20(17)18-9-12-6-7-15-16(8-12)22-11-21-15/h1-10H,11H2,(H,19,23)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8626 kcal/mol

Physical Properties
Molecular Weight: 323.376 g/mol	logS: -5.86025	SlogP: 3.4497	Reactive groups: 0

Topological Properties
Globularity: 0.0161311	Sterimol/B1: 2.80589	Sterimol/B2: 2.97892	Sterimol/B3: 3.19024
Sterimol/B4: 7.771	Sterimol/L: 18.3076

Surface and Volume Properties
Accessible surface: 578.328	Positive charged surface: 322.043	Negative charged surface: 256.284	Volume: 296.625
Hydrophobic surface: 414.883	Hydrophilic surface: 163.445

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.