MMsINC Database Search


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MMsINC code: MMs02748360

Type: Neutral
Formula: C₂₁H₁₉N₇S

SMILES:

S=C(Nc1cc2nc(c(nc2cc1)-c1ncccc1)-c1ncccc1)NN(C)C

InChI:

InChI=1/C21H19N7S/c1-28(2)27-21(29)24-14-9-10-15-18(13-14)26-20(17-8-4-6-12-23-17)19(25-15)16-7-3-5-11-22-16/h3-13H,1-2H3,(H2,24,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.342 kcal/mol

Physical Properties
Molecular Weight: 401.498 g/mol	logS: -3.74701	SlogP: 3.5168	Reactive groups: 0

Topological Properties
Globularity: 0.0307667	Sterimol/B1: 3.80987	Sterimol/B2: 4.14478	Sterimol/B3: 4.5594
Sterimol/B4: 6.78441	Sterimol/L: 18.7454

Surface and Volume Properties
Accessible surface: 674.087	Positive charged surface: 457.475	Negative charged surface: 216.612	Volume: 377.625
Hydrophobic surface: 533.942	Hydrophilic surface: 140.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.