MMsINC Database Search


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MMsINC code: MMs00404614

Type: Neutral
Formula: C₂₃H₂₄N₄O₂S

SMILES:

S(CC(=O)N1CCN(CC1)c1ccccc1OC)c1nc(ccn1)-c1ccccc1

InChI:

InChI=1/C23H24N4O2S/c1-29-21-10-6-5-9-20(21)26-13-15-27(16-14-26)22(28)17-30-23-24-12-11-19(25-23)18-7-3-2-4-8-18/h2-12H,13-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.598 kcal/mol

Physical Properties
Molecular Weight: 420.537 g/mol	logS: -6.29361	SlogP: 3.5931	Reactive groups: 0

Topological Properties
Globularity: 0.0445289	Sterimol/B1: 2.56473	Sterimol/B2: 3.65059	Sterimol/B3: 5.53477
Sterimol/B4: 7.29018	Sterimol/L: 22.3447

Surface and Volume Properties
Accessible surface: 724.202	Positive charged surface: 486.048	Negative charged surface: 233.046	Volume: 403.625
Hydrophobic surface: 615.117	Hydrophilic surface: 109.085

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.