MMsINC Database Search


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MMsINC code: MMs00865100

Type: Neutral
Formula: C₂₂H₂₀N₄O₂S

SMILES:

s1cc(c2c1N=CN(CC(=O)Nc1ccc(N(C)C)cc1)C2=O)-c1ccccc1

InChI:

InChI=1/C22H20N4O2S/c1-25(2)17-10-8-16(9-11-17)24-19(27)12-26-14-23-21-20(22(26)28)18(13-29-21)15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.819 kcal/mol

Physical Properties
Molecular Weight: 404.494 g/mol	logS: -6.29697	SlogP: 4.2354	Reactive groups: 0

Topological Properties
Globularity: 0.0853959	Sterimol/B1: 3.36957	Sterimol/B2: 3.9509	Sterimol/B3: 5.80291
Sterimol/B4: 8.06438	Sterimol/L: 17.4627

Surface and Volume Properties
Accessible surface: 668.316	Positive charged surface: 424.775	Negative charged surface: 243.541	Volume: 378.5
Hydrophobic surface: 575.887	Hydrophilic surface: 92.429

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.