MMsINC Database Search


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MMsINC code: MMs00843428

Type: Neutral
Formula: C₁₅H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ncccc1)CCC

InChI:

InChI=1/C15H23N3O3S/c1-2-10-22(20,21)18-9-5-6-13(12-18)15(19)17-11-14-7-3-4-8-16-14/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8983 kcal/mol

Physical Properties
Molecular Weight: 325.433 g/mol	logS: -1.14767	SlogP: 1.416	Reactive groups: 0

Topological Properties
Globularity: 0.0436804	Sterimol/B1: 2.62231	Sterimol/B2: 2.9237	Sterimol/B3: 4.17365
Sterimol/B4: 6.19744	Sterimol/L: 19.3302

Surface and Volume Properties
Accessible surface: 588.846	Positive charged surface: 405.577	Negative charged surface: 183.268	Volume: 305.875
Hydrophobic surface: 458.903	Hydrophilic surface: 129.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.