MMsINC Database Search


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MMsINC code: MMs03002653

Type: Neutral
Formula: C₁₅H₁₉N₃OS

SMILES:

S(C)c1nc(N)c(cn1)Cc1ccc(OCCC)cc1

InChI:

InChI=1/C15H19N3OS/c1-3-8-19-13-6-4-11(5-7-13)9-12-10-17-15(20-2)18-14(12)16/h4-7,10H,3,8-9H2,1-2H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4232 kcal/mol

Physical Properties
Molecular Weight: 289.403 g/mol	logS: -4.32531	SlogP: 3.16027	Reactive groups: 0

Topological Properties
Globularity: 0.108333	Sterimol/B1: 2.98828	Sterimol/B2: 3.66815	Sterimol/B3: 5.13375
Sterimol/B4: 5.45782	Sterimol/L: 17.4914

Surface and Volume Properties
Accessible surface: 558.322	Positive charged surface: 370.05	Negative charged surface: 188.272	Volume: 284.25
Hydrophobic surface: 403.949	Hydrophilic surface: 154.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.