MMsINC Database Search


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MMsINC code: MMs01667163

Type: Neutral
Formula: C₁₅H₁₅N₃OS₂

SMILES:

s1c2nc(nc(SCCO)c2c(C)c1C)-c1cccnc1

InChI:

InChI=1/C15H15N3OS2/c1-9-10(2)21-15-12(9)14(20-7-6-19)17-13(18-15)11-4-3-5-16-8-11/h3-5,8,19H,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7627 kcal/mol

Physical Properties
Molecular Weight: 317.437 g/mol	logS: -5.58417	SlogP: 3.45454	Reactive groups: 0

Topological Properties
Globularity: 0.0160271	Sterimol/B1: 2.51192	Sterimol/B2: 2.52416	Sterimol/B3: 5.83632
Sterimol/B4: 7.09459	Sterimol/L: 14.8822

Surface and Volume Properties
Accessible surface: 539.458	Positive charged surface: 336.843	Negative charged surface: 192.818	Volume: 288.75
Hydrophobic surface: 415.577	Hydrophilic surface: 123.881

Pharmacophoric Properties
Hydrogen bond donors: 1	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.