MMsINC Database Search


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MMsINC code: MMs00860474

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

s1cc(c2c1ncnc2Nc1cc(O)ccc1)-c1ccc(OCC)cc1

InChI:

InChI=1/C20H17N3O2S/c1-2-25-16-8-6-13(7-9-16)17-11-26-20-18(17)19(21-12-22-20)23-14-4-3-5-15(24)10-14/h3-12,24H,2H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5442 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -6.92627	SlogP: 5.2062	Reactive groups: 0

Topological Properties
Globularity: 0.0700071	Sterimol/B1: 3.20164	Sterimol/B2: 3.79023	Sterimol/B3: 6.19007
Sterimol/B4: 7.3666	Sterimol/L: 15.2342

Surface and Volume Properties
Accessible surface: 598.474	Positive charged surface: 349.292	Negative charged surface: 244.781	Volume: 336.875
Hydrophobic surface: 451.499	Hydrophilic surface: 146.975

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.