MMsINC Database Search


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MMsINC code: MMs01667808

Type: Neutral
Formula: C₂₂H₂₀N₄OS

SMILES:

S(Cc1oc(cn1)-c1ccccc1)c1nnc(n1Cc1ccccc1)C1CC1

InChI:

InChI=1/C22H20N4OS/c1-3-7-16(8-4-1)14-26-21(18-11-12-18)24-25-22(26)28-15-20-23-13-19(27-20)17-9-5-2-6-10-17/h1-10,13,18H,11-12,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3839 kcal/mol

Physical Properties
Molecular Weight: 388.495 g/mol	logS: -6.37165	SlogP: 5.6839	Reactive groups: 0

Topological Properties
Globularity: 0.0473826	Sterimol/B1: 2.41321	Sterimol/B2: 3.59301	Sterimol/B3: 3.8188
Sterimol/B4: 9.05249	Sterimol/L: 19.345

Surface and Volume Properties
Accessible surface: 678.893	Positive charged surface: 397.695	Negative charged surface: 281.198	Volume: 376.875
Hydrophobic surface: 541.899	Hydrophilic surface: 136.994

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.