MMsINC Database Search


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MMsINC code: MMs01019512

Type: Neutral
Formula: C₂₁H₁₉N₅O₂S

SMILES:

s1c-2c(cc1C(=O)N1CCN(CC1)c1ncccn1)C(=O)N(c1c-2cccc1)C

InChI:

InChI=1/C21H19N5O2S/c1-24-16-6-3-2-5-14(16)18-15(19(24)27)13-17(29-18)20(28)25-9-11-26(12-10-25)21-22-7-4-8-23-21/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.384 kcal/mol

Physical Properties
Molecular Weight: 405.482 g/mol	logS: -5.22056	SlogP: 2.7575	Reactive groups: 0

Topological Properties
Globularity: 0.0857304	Sterimol/B1: 2.44787	Sterimol/B2: 4.03042	Sterimol/B3: 6.09808
Sterimol/B4: 6.15363	Sterimol/L: 17.6678

Surface and Volume Properties
Accessible surface: 640.829	Positive charged surface: 442.226	Negative charged surface: 198.603	Volume: 362.75
Hydrophobic surface: 537.059	Hydrophilic surface: 103.77

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.