MMsINC Database Search


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MMsINC code: MMs00770294

Type: Neutral
Formula: C₁₅H₂₂N₄OS

SMILES:

S=C(NCC1OCCC1)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C15H22N4OS/c21-15(17-12-13-4-3-11-20-13)19-9-7-18(8-10-19)14-5-1-2-6-16-14/h1-2,5-6,13H,3-4,7-12H2,(H,17,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.161 kcal/mol

Physical Properties
Molecular Weight: 306.434 g/mol	logS: -2.57065	SlogP: 1.2571	Reactive groups: 0

Topological Properties
Globularity: 0.0406721	Sterimol/B1: 3.34548	Sterimol/B2: 3.58823	Sterimol/B3: 4.50585
Sterimol/B4: 5.17827	Sterimol/L: 17.9561

Surface and Volume Properties
Accessible surface: 565.261	Positive charged surface: 425.288	Negative charged surface: 139.973	Volume: 298.875
Hydrophobic surface: 469.867	Hydrophilic surface: 95.394

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