MMsINC Database Search


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MMsINC code: MMs01715685

Type: Neutral
Formula: C₂₂H₂₀N₄OS

SMILES:

s1cc(nc1NC(=O)c1ccncc1)-c1cc(n(Cc2ccccc2)c1C)C

InChI:

InChI=1/C22H20N4OS/c1-15-12-19(16(2)26(15)13-17-6-4-3-5-7-17)20-14-28-22(24-20)25-21(27)18-8-10-23-11-9-18/h3-12,14H,13H2,1-2H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4486 kcal/mol

Physical Properties
Molecular Weight: 388.495 g/mol	logS: -4.69519	SlogP: 5.19044	Reactive groups: 0

Topological Properties
Globularity: 0.0425509	Sterimol/B1: 2.6792	Sterimol/B2: 3.41577	Sterimol/B3: 4.13536
Sterimol/B4: 8.13544	Sterimol/L: 19.2963

Surface and Volume Properties
Accessible surface: 654.784	Positive charged surface: 384.865	Negative charged surface: 264.354	Volume: 372.25
Hydrophobic surface: 555.137	Hydrophilic surface: 99.647

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.