MMsINC Database Search


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MMsINC code: MMs03722953

Type: Neutral
Formula: C₂₂H₂₂N₄OS

SMILES:

s1c(ccc1C)-c1nc2c(cc(cc2)C)c(c1)C(=O)NCCCn1ccnc1

InChI:

InChI=1/C22H22N4OS/c1-15-4-6-19-17(12-15)18(13-20(25-19)21-7-5-16(2)28-21)22(27)24-8-3-10-26-11-9-23-14-26/h4-7,9,11-14H,3,8,10H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3905 kcal/mol

Physical Properties
Molecular Weight: 390.511 g/mol	logS: -5.41893	SlogP: 4.86314	Reactive groups: 0

Topological Properties
Globularity: 0.0246269	Sterimol/B1: 1.969	Sterimol/B2: 3.43839	Sterimol/B3: 3.75812
Sterimol/B4: 13.7495	Sterimol/L: 17.3007

Surface and Volume Properties
Accessible surface: 702.247	Positive charged surface: 440.34	Negative charged surface: 256.315	Volume: 379.125
Hydrophobic surface: 610	Hydrophilic surface: 92.247

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: 1

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Ions/Tautomers related molecules: no related molecules available.