MMsINC Database Search


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MMsINC code: MMs02468434

Type: Neutral
Formula: C₂₂H₂₁N₅S

SMILES:

s1c2ncccc2nc1-c1ccc(N=Nc2ccc(N(CC)CC)cc2)cc1

InChI:

InChI=1/C22H21N5S/c1-3-27(4-2)19-13-11-18(12-14-19)26-25-17-9-7-16(8-10-17)21-24-20-6-5-15-23-22(20)28-21/h5-15H,3-4H2,1-2H3/b26-25+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.689 kcal/mol

Physical Properties
Molecular Weight: 387.511 g/mol	logS: -6.73664	SlogP: 6.6199	Reactive groups: 0

Topological Properties
Globularity: 0.0107827	Sterimol/B1: 2.13866	Sterimol/B2: 2.4319	Sterimol/B3: 4.27072
Sterimol/B4: 6.32138	Sterimol/L: 22.2561

Surface and Volume Properties
Accessible surface: 700.26	Positive charged surface: 414.949	Negative charged surface: 285.311	Volume: 379.125
Hydrophobic surface: 590.458	Hydrophilic surface: 109.802

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.