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MMsINC code: MMs02814132

Type: Neutral
Formula: C₁₇H₂₅N₃O₂S

SMILES:

S(=O)(=O)(NCCCCCN)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C17H25N3O2S/c1-20(2)16-10-6-9-15-14(16)8-7-11-17(15)23(21,22)19-13-5-3-4-12-18/h6-11,19H,3-5,12-13,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5519 kcal/mol

Physical Properties
Molecular Weight: 335.472 g/mol	logS: -3.32482	SlogP: 2.3131	Reactive groups: 0

Topological Properties
Globularity: 0.11063	Sterimol/B1: 1.97732	Sterimol/B2: 4.15308	Sterimol/B3: 5.40639
Sterimol/B4: 8.44567	Sterimol/L: 17.5238

Surface and Volume Properties
Accessible surface: 608.457	Positive charged surface: 439.627	Negative charged surface: 162.43	Volume: 328.125
Hydrophobic surface: 466.031	Hydrophilic surface: 142.426

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02814133
PUBCHEM-ZINC01544881