MMsINC Database Search


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MMsINC code: MMs01711972

Type: Neutral
Formula: C₁₈H₁₉N₅O₂S

SMILES:

S(C(C(=O)NCc1ccc(OC)cc1)C)c1nnnn1-c1ccccc1

InChI:

InChI=1/C18H19N5O2S/c1-13(17(24)19-12-14-8-10-16(25-2)11-9-14)26-18-20-21-22-23(18)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,19,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8634 kcal/mol

Physical Properties
Molecular Weight: 369.449 g/mol	logS: -4.99453	SlogP: 2.7343	Reactive groups: 0

Topological Properties
Globularity: 0.0474339	Sterimol/B1: 2.45055	Sterimol/B2: 3.44371	Sterimol/B3: 5.54491
Sterimol/B4: 5.62477	Sterimol/L: 20.7867

Surface and Volume Properties
Accessible surface: 652.04	Positive charged surface: 360.174	Negative charged surface: 257.896	Volume: 342.75
Hydrophobic surface: 517.234	Hydrophilic surface: 134.806

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.