MMsINC Database Search


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MMsINC code: MMs03435721

Type: Neutral
Formula: C₂₀H₂₀N₄O₂S

SMILES:

S=C1NN=C(N1\N=C\C=C\c1ccccc1OC)c1ccc(OCC)cc1

InChI:

InChI=1/C20H20N4O2S/c1-3-26-17-12-10-16(11-13-17)19-22-23-20(27)24(19)21-14-6-8-15-7-4-5-9-18(15)25-2/h4-14H,3H2,1-2H3,(H,23,27)/b8-6+,21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.518 kcal/mol

Physical Properties
Molecular Weight: 380.472 g/mol	logS: -6.0034	SlogP: 3.6448	Reactive groups: 0

Topological Properties
Globularity: 0.00589935	Sterimol/B1: 2.48926	Sterimol/B2: 2.51141	Sterimol/B3: 2.64534
Sterimol/B4: 10.9099	Sterimol/L: 18.027

Surface and Volume Properties
Accessible surface: 678.453	Positive charged surface: 402.628	Negative charged surface: 275.825	Volume: 359.875
Hydrophobic surface: 492.337	Hydrophilic surface: 186.116

Pharmacophoric Properties
Hydrogen bond donors: 1	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.