MMsINC Database Search


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MMsINC code: MMs02024376

Type: Neutral
Formula: C₁₉H₁₇N₅OS

SMILES:

S(Cc1ccc(cc1)C)c1ncnc2n(nnc12)-c1ccc(OC)cc1

InChI:

InChI=1/C19H17N5OS/c1-13-3-5-14(6-4-13)11-26-19-17-18(20-12-21-19)24(23-22-17)15-7-9-16(25-2)10-8-15/h3-10,12H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.827 kcal/mol

Physical Properties
Molecular Weight: 363.445 g/mol	logS: -6.16675	SlogP: 4.08622	Reactive groups: 0

Topological Properties
Globularity: 0.0220043	Sterimol/B1: 3.22176	Sterimol/B2: 3.86367	Sterimol/B3: 3.94759
Sterimol/B4: 4.7973	Sterimol/L: 22.2575

Surface and Volume Properties
Accessible surface: 637.51	Positive charged surface: 387.141	Negative charged surface: 250.369	Volume: 337.375
Hydrophobic surface: 490.11	Hydrophilic surface: 147.4

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.