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MMsINC code: MMs03430785

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S₂

SMILES:

S(=O)(=O)(NC(C(=O)CS)CCCCN)c1ccc(cc1)C

InChI:

InChI=1/C14H22N2O3S2/c1-11-5-7-12(8-6-11)21(18,19)16-13(14(17)10-20)4-2-3-9-15/h5-8,13,16,20H,2-4,9-10,15H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8045 kcal/mol

Physical Properties
Molecular Weight: 330.473 g/mol	logS: -3.31326	SlogP: 1.26982	Reactive groups: 1

Topological Properties
Globularity: 0.0637421	Sterimol/B1: 3.23801	Sterimol/B2: 3.81233	Sterimol/B3: 5.2641
Sterimol/B4: 5.85784	Sterimol/L: 17.1428

Surface and Volume Properties
Accessible surface: 568.461	Positive charged surface: 361.716	Negative charged surface: 206.745	Volume: 305.375
Hydrophobic surface: 365.979	Hydrophilic surface: 202.482

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03430786
PUBCHEM-ZINC05889175