MMsINC Database Search


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MMsINC code: MMs00455017

Type: Neutral
Formula: C₁₅H₂₄N₃OPS₂

SMILES:

s1c2c(nc1SP(=O)(N(CC)CC)N(CC)CC)cccc2

InChI:

InChI=1/C15H24N3OPS2/c1-5-17(6-2)20(19,18(7-3)8-4)22-15-16-13-11-9-10-12-14(13)21-15/h9-12H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.1305 kcal/mol

Physical Properties
Molecular Weight: 357.483 g/mol	logS: -4.17135	SlogP: 4.1099	Reactive groups: 0

Topological Properties
Globularity: 0.172838	Sterimol/B1: 2.7782	Sterimol/B2: 3.11107	Sterimol/B3: 5.58092
Sterimol/B4: 6.64807	Sterimol/L: 15.2349

Surface and Volume Properties
Accessible surface: 557.929	Positive charged surface: 338.109	Negative charged surface: 219.82	Volume: 334.125
Hydrophobic surface: 433.059	Hydrophilic surface: 124.87

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.