MMsINC Database Search


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MMsINC code: MMs03473296

Type: Neutral
Formula: C₁₉H₁₈N₄O₂S

SMILES:

s1cc(nc1NC(=O)CCC)-c1cc(NC(=O)c2cccnc2)ccc1

InChI:

InChI=1/C19H18N4O2S/c1-2-5-17(24)23-19-22-16(12-26-19)13-6-3-8-15(10-13)21-18(25)14-7-4-9-20-11-14/h3-4,6-12H,2,5H2,1H3,(H,21,25)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5726 kcal/mol

Physical Properties
Molecular Weight: 366.445 g/mol	logS: -4.88972	SlogP: 4.196	Reactive groups: 0

Topological Properties
Globularity: 0.0141004	Sterimol/B1: 2.59766	Sterimol/B2: 3.01209	Sterimol/B3: 4.24268
Sterimol/B4: 8.80674	Sterimol/L: 18.491

Surface and Volume Properties
Accessible surface: 643.113	Positive charged surface: 401.352	Negative charged surface: 241.762	Volume: 339.75
Hydrophobic surface: 501.893	Hydrophilic surface: 141.22

Pharmacophoric Properties
Hydrogen bond donors: 2	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.