MMsINC Database Search


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MMsINC code: MMs00921029

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

s1c(ccc1C)-c1nc2n(C=CC=C2)c1Nc1cc2OCCOc2cc1

InChI:

InChI=1/C20H17N3O2S/c1-13-5-8-17(26-13)19-20(23-9-3-2-4-18(23)22-19)21-14-6-7-15-16(12-14)25-11-10-24-15/h2-9,12,21H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.664 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -5.12802	SlogP: 4.93232	Reactive groups: 0

Topological Properties
Globularity: 0.0741987	Sterimol/B1: 1.9796	Sterimol/B2: 3.59712	Sterimol/B3: 3.95901
Sterimol/B4: 12.4272	Sterimol/L: 14.6889

Surface and Volume Properties
Accessible surface: 604.175	Positive charged surface: 378.788	Negative charged surface: 225.387	Volume: 335.625
Hydrophobic surface: 549.859	Hydrophilic surface: 54.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.