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MMsINC code: MMs02681212

Type: Neutral
Formula: C₁₈H₂₅N₃O₂S

SMILES:

S(=O)(=O)(NCCN1CCCCC1CC)c1c2ncccc2ccc1

InChI:

InChI=1/C18H25N3O2S/c1-2-16-9-3-4-13-21(16)14-12-20-24(22,23)17-10-5-7-15-8-6-11-19-18(15)17/h5-8,10-11,16,20H,2-4,9,12-14H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9663 kcal/mol

Physical Properties
Molecular Weight: 347.483 g/mol	logS: -2.99242	SlogP: 2.7776	Reactive groups: 0

Topological Properties
Globularity: 0.101768	Sterimol/B1: 2.09956	Sterimol/B2: 4.02482	Sterimol/B3: 5.10517
Sterimol/B4: 6.6294	Sterimol/L: 14.7508

Surface and Volume Properties
Accessible surface: 565.698	Positive charged surface: 365.28	Negative charged surface: 195.514	Volume: 332.125
Hydrophobic surface: 455.815	Hydrophilic surface: 109.883

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

MMs02681213
PUBCHEM-ZINC00423545