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MMsINC code: MMs00908162

Type: Neutral
Formula: C₂₀H₃₁N₃O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCCN1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C20H31N3O3S/c1-17-7-9-19(10-8-17)27(25,26)23-14-5-6-18(16-23)20(24)21-11-15-22-12-3-2-4-13-22/h7-10,18H,2-6,11-16H2,1H3,(H,21,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1404 kcal/mol

Physical Properties
Molecular Weight: 393.552 g/mol	logS: -2.90583	SlogP: 1.99782	Reactive groups: 0

Topological Properties
Globularity: 0.035685	Sterimol/B1: 2.47009	Sterimol/B2: 2.58987	Sterimol/B3: 5.05314
Sterimol/B4: 7.83397	Sterimol/L: 20.9496

Surface and Volume Properties
Accessible surface: 693.54	Positive charged surface: 488.235	Negative charged surface: 205.306	Volume: 381.75
Hydrophobic surface: 600.551	Hydrophilic surface: 92.989

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

MMs00908163
CHEMDIV-ZINC03048452