MMsINC Database Search


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MMsINC code: MMs03173798

Type: Neutral
Formula: C₁₅H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCCC(C)C)c1ccccc1)N(C)C

InChI:

InChI=1/C15H25N3O3S/c1-13(2)10-11-16-15(19)12-18(22(20,21)17(3)4)14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3589 kcal/mol

Physical Properties
Molecular Weight: 327.449 g/mol	logS: -2.8033	SlogP: 1.4617	Reactive groups: 0

Topological Properties
Globularity: 0.115679	Sterimol/B1: 3.92499	Sterimol/B2: 3.94534	Sterimol/B3: 5.66241
Sterimol/B4: 5.82229	Sterimol/L: 15.2099

Surface and Volume Properties
Accessible surface: 577.587	Positive charged surface: 403.478	Negative charged surface: 174.109	Volume: 315.75
Hydrophobic surface: 449.16	Hydrophilic surface: 128.427

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