MMsINC Database Search


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MMsINC code: MMs03406757

Type: Neutral
Formula: C₂₁H₂₂N₄S

SMILES:

S=C1NN=C(N1\N=C\C=C/c1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H22N4S/c1-21(2,3)18-13-11-17(12-14-18)19-23-24-20(26)25(19)22-15-7-10-16-8-5-4-6-9-16/h4-15H,1-3H3,(H,24,26)/b10-7-,22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.408 kcal/mol

Physical Properties
Molecular Weight: 362.501 g/mol	logS: -7.59501	SlogP: 4.535	Reactive groups: 0

Topological Properties
Globularity: 0.115747	Sterimol/B1: 4.09676	Sterimol/B2: 4.12201	Sterimol/B3: 5.00865
Sterimol/B4: 6.59377	Sterimol/L: 16.9578

Surface and Volume Properties
Accessible surface: 642.401	Positive charged surface: 347.942	Negative charged surface: 294.459	Volume: 364.5
Hydrophobic surface: 450.637	Hydrophilic surface: 191.764

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.