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MMsINC code: MMs00997561

Type: Neutral
Formula: C₁₉H₃₁N₃O₃S

SMILES:

S(=O)(=O)(N1CCCCC1C(=O)NCCN(CC)CC)c1ccc(cc1)C

InChI:

InChI=1/C19H31N3O3S/c1-4-21(5-2)15-13-20-19(23)18-8-6-7-14-22(18)26(24,25)17-11-9-16(3)10-12-17/h9-12,18H,4-8,13-15H2,1-3H3,(H,20,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3075 kcal/mol

Physical Properties
Molecular Weight: 381.541 g/mol	logS: -3.25139	SlogP: 1.99622	Reactive groups: 0

Topological Properties
Globularity: 0.107544	Sterimol/B1: 2.63291	Sterimol/B2: 5.3955	Sterimol/B3: 6.12179
Sterimol/B4: 6.61766	Sterimol/L: 15.6215

Surface and Volume Properties
Accessible surface: 654.714	Positive charged surface: 463.766	Negative charged surface: 190.948	Volume: 375.375
Hydrophobic surface: 543.248	Hydrophilic surface: 111.466

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

MMs00997562
CHEMDIV-ZINC05857591