MMsINC Database Search


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MMsINC code: MMs01725155

Type: Neutral
Formula: C₁₅H₂₁N₃O₃S

SMILES:

S(=O)(=O)(NC(=O)NN1CC2C(CCC2)C1)c1ccc(cc1)C

InChI:

InChI=1/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7487 kcal/mol

Physical Properties
Molecular Weight: 323.417 g/mol	logS: -3.26717	SlogP: 1.62982	Reactive groups: 0

Topological Properties
Globularity: 0.0709765	Sterimol/B1: 2.28194	Sterimol/B2: 3.29092	Sterimol/B3: 4.24373
Sterimol/B4: 7.1246	Sterimol/L: 16.8854

Surface and Volume Properties
Accessible surface: 563.859	Positive charged surface: 368.1	Negative charged surface: 195.76	Volume: 293.5
Hydrophobic surface: 446.222	Hydrophilic surface: 117.637

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.